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Li3Ni4O8Sn_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLi3Ni4O8Sn
Crystal Systemmonoclinic
Input SG12
Solved SG160
R20.6984
Chi24.0253
Rwp/Wr53.6689
Statusbest_result
Valid Structures145
Candidates7
Total Time2h 27m 12.0s
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Search Details

Phase 1 SGs63
Phase 2 Pairs5
Refined Structures100
Refine Failures0
More than one attempt reached and Stop further generation.
Log Preview

ID 76-47: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.778, -4.466, 0.103, 0.081
ID 77-53: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.808, -4.407, 0.190, 0.072 71.907,  0.459,  7.226, -29.5, 2.9s
ID 78-55: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.797, -4.475, 0.158, 0.097 58.909,  0.637,  4.850, -23.6, 2.9s
ID 79-59: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.960, -5.178, 0.007, 0.089 23.779,  0.941,  0.790, -8.3, 13.4s
ID 80-63: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.960, -5.178, 0.007, 0.096 100.000, -0.156, 15.433, -43.3, 6.1s
ID 81-64: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.800, -4.474, 0.173, 0.060 56.818,  0.662,  4.512, -22.6, 3.4s
ID 82-78: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.601, -4.475, 0.174, 0.071
ID 83-81: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.778, -4.466, 0.103, 0.047
ID 84-85: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.778, -4.466, 0.104, 0.078
ID 85-86: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.799, -4.475, 0.170, 0.098 58.522,  0.641,  4.786, -23.4, 2.8s
ID 86-87: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.603, -4.475, 0.173, 0.079
ID 87-89: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.959, -5.178, 0.008, 0.087 23.486,  0.942,  0.771, -8.1, 6.0s
ID 88-96: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.599, -4.475, 0.175, 0.091
ID 89-102: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.960, -5.178, 0.006, 0.091 100.000, -0.413, 18.864, -44.4, 4.9s
ID 90-103: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.778, -4.466, 0.104, 0.095
ID 91-107: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.798, -4.475, 0.165, 0.091 58.811,  0.638,  4.834, -23.5, 2.6s
ID 92-113: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.959, -5.178, 0.007, 0.080 47.229,  0.766,  3.117, -18.4, 4.9s
ID 93-119: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.778, -4.466, 0.104, 0.087
ID 94-121: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.959, -5.177, 0.007, 0.099 73.890,  0.428,  7.630, -30.4, 5.9s
ID 95-126: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.806, -4.472, 0.192, 0.102 56.108,  0.670,  4.400, -22.3, 2.6s
ID 96-129: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.602, -4.475, 0.177, 0.067
ID 97-140: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.603, -4.474, 0.174, 0.072
ID 98-142: * 48   8  155 R32            5.48 9d 9e 3b 18f 6c 3a ,  vol=456.4 Å³ 0.597, -4.475, 0.177, 0.098
Metrics: Wr=22.7941, R2=0.9456, Chi2=0.7261, score=-7.8445, accepted=False, E=-5.1774, dE=0.0007

Final refinement results: Wr=22.7941, R2=0.9456, Chi2=0.7261
Best structure saved to 0518/cifs/Match_Li3Ni4O8Sn_155.cif

[Pair 3/5] vol=456.4 Å³, spg=166, dims=   5.977    14.753: 2 WP choices.
WP #1: spg=166, count=2, dof=7, n_wps=9, wyckoff=[['6c', '3a'], ['6c', '6c'], ['6c', '6c', '6c', '6c'], ['3b']]
WP #2: spg=166, count=1, dof=3, n_wps=6, wyckoff=[['9d'], ['9e', '3a'], ['18h', '6c'], ['3b']]
ID 99-2: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.960, -5.178, 0.006, 0.156 24.025,  0.940,  0.807, -8.4, 7.3s [best-energy-ok]
ID 100-9: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.959, -5.178, 0.009, 0.089 23.870,  0.940,  0.796, -8.3, 7.6s [best-energy-ok]
ID 101-13: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.808, -4.380, 0.227, 0.069 73.222,  0.439,  7.493, -30.1, 2.7s
ID 102-20: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.229, 0.078 54.560,  0.688,  4.160, -21.6, 2.8s
ID 103-22: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.809, -4.380, 0.226, 0.081 73.059,  0.441,  7.459, -30.1, 2.0s
ID 104-23: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.229, 0.087 54.603,  0.688,  4.167, -21.6, 2.2s
ID 105-24: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.959, -5.178, 0.008, 0.081 23.791,  0.941,  0.791, -8.3, 7.3s [best-energy-ok]
ID 106-30: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.230, 0.098 54.525,  0.689,  4.155, -21.6, 2.7s
ID 107-31: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.230, 0.094 54.551,  0.688,  4.159, -21.6, 3.0s
ID 108-38: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.810, -4.375, 0.225, 0.360 72.275,  0.453,  7.300, -29.7, 3.1s
ID 109-44: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.959, -5.177, 0.009, 0.109 24.521,  0.937,  0.840, -8.6, 8.0s
ID 110-49: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.809, -4.380, 0.226, 0.049 72.964,  0.443,  7.440, -30.0, 2.7s
ID 111-54: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.755, -4.243, 0.268, 0.097
ID 112-55: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.231, 0.093 54.517,  0.689,  4.153, -21.6, 2.9s
ID 113-56: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.778, -4.466, 0.105, 0.048
ID 114-57: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.960, -5.177, 0.006, 0.207 24.822,  0.935,  0.861, -8.7, 7.6s
ID 115-62: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.754, -4.243, 0.268, 0.092
ID 116-65: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.808, -4.380, 0.227, 0.093 73.253,  0.438,  7.499, -30.1, 2.8s
ID 117-66: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.229, 0.089 54.554,  0.688,  4.159, -21.6, 2.9s
ID 118-70: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.754, -4.243, 0.268, 0.092
ID 119-72: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.778, -4.466, 0.105, 0.074
ID 120-80: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.959, -5.178, 0.009, 0.076 23.156,  0.944,  0.749, -8.0, 7.4s [best-energy-ok]
ID 121-86: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.960, -5.177, 0.006, 0.196 26.205,  0.928,  0.960, -9.3, 8.1s
ID 122-88: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.819, -4.456, 0.230, 0.037 54.540,  0.689,  4.157, -21.6, 3.6s
ID 123-97: * 48   5  166 R-3m           5.48 9d 9e 3a 18h 6c 3b ,  vol=456.4 Å³ 0.779, -4.466, 0.104, 0.096
Metrics: Wr=23.1563, R2=0.9439, Chi2=0.7494, score=-7.9966, accepted=False, E=-5.1779, dE=0.0002

Final refinement results: Wr=23.1563, R2=0.9439, Chi2=0.7494
Best structure saved to 0518/cifs/Match_Li3Ni4O8Sn_166.cif

[Pair 4/5] vol=456.4 Å³, spg=160, dims=   5.977    14.753: 2 WP choices.
WP #1: spg=160, count=1, dof=16, n_wps=16, wyckoff=[['3a', '3a', '3a'], ['3a', '3a', '3a', '3a'], ['3a', '3a', '3a', '3a', '3a', '3a', '3a', '3a'], ['3a']]
WP #2: spg=160, count=2, dof=12, n_wps=8, wyckoff=[['9b'], ['9b', '3a'], ['9b', '9b', '3a', '3a'], ['3a']]
ID 124-10: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.708, -4.664, 0.116, 0.099
ID 125-62: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.847, -4.075, 0.215, 0.048 21.126,  0.953,  0.624, -7.1, 6.9s
ID 126-94: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.617, -4.325, 0.245, 0.093
ID 127-99: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.659, -3.991, 0.113, 0.094
ID 128-131: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.769, -4.248, 0.214, 0.088
ID 129-136: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.831, -4.547, 0.230, 0.083 53.841,  0.696,  4.051, -21.3, 11.5s
ID 130-146: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.647, -4.227, 0.144, 0.097
ID 131-155: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.682, -4.251, 0.126, 0.089
ID 132-169: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.792, -4.178, 0.220, 0.066 62.202,  0.595,  5.407, -25.1, 3.6s
ID 133-178: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.692, -4.115, 0.143, 0.069
ID 134-206: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.897, -4.513, 0.144, 0.075 76.421,  0.389,  8.162, -31.6, 4.6s
ID 135-220: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.805, -4.417, 0.163, 0.291 57.673,  0.652,  4.648, -23.0, 3.1s
ID 136-240: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.793, -4.516, 0.224, 0.058 74.473,  0.419,  7.751, -30.7, 4.4s
ID 137-286: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.708, -4.391, 0.117, 0.096
ID 138-316: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.649, -4.692, 0.196, 0.098
ID 139-329: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.923, -4.682, 0.058, 0.097 56.241,  0.669,  4.420, -22.4, 2.8s
ID 140-351: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.811, -4.233, 0.108, 0.073 66.347,  0.539,  6.152, -27.0, 3.7s
ID 141-361: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.736, -4.394, 0.131, 0.087
ID 142-369: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.775, -4.644, 0.106, 0.082
ID 143-374: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.959, -5.178, 0.007, 0.100 53.669,  0.698,  4.025, -21.2, 6.2s [best-energy-ok]
ID 144-377: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.930, -4.520, 0.142, 0.099 68.765,  0.505,  6.608, -28.1, 2.9s
ID 145-393: * 48  14  160 R3m            5.48 9b 9b 3a 9b 9b 3a 3a 3a ,  vol=456.4 Å³ 0.789, -4.292, 0.103, 0.054 81.924,  0.297,  9.379, -34.2, 3.3s
Metrics: Wr=53.6689, R2=0.6984, Chi2=4.0253, score=-21.2250, accepted=False, E=-5.1778, dE=0.0003

Final refinement results: Wr=53.6689, R2=0.6984, Chi2=4.0253
Best structure saved to 0518/cifs/Match_Li3Ni4O8Sn_160.cif

[Pair 5/5] vol=456.4 Å³, spg=150, dims=   5.977    14.753: 1 WP choices.
WP #1: spg=150, count=1, dof=23, n_wps=13, wyckoff=[['2d', '2d', '2d', '2d', '1a'], ['6g', '6g'], ['6g', '6g', '6g', '6g'], ['2c', '1b']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 3m 09.0s
  2) Structure inference: 2h 24m 03.0s
  Total: 2h 27m 12.0s
No acceptance; return best result in spg=148
Best inferred-SG score observed: -7.1453