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Al4LaO12Pr3_155

Solved Structure

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Energy-R2 Fit

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FormulaAl4LaO12Pr3
Crystal Systemtrigonal
Input SG155
Solved SG161
R20.999
Chi20.0309
Rwp/Wr3.1786
Statusaccepted
Valid Structures105
Candidates216
Total Time4h 48m 58.4s
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Search Details

Phase 1 SGs160
Phase 2 Pairs116
Refined Structures47
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview

[Pair 22/116] vol=657.7 Å³, spg=155, dims=   5.383    26.203: 3 WP choices.
WP #1: spg=155, count=1, dof=8, n_wps=8, wyckoff=[['6c', '6c'], ['3b'], ['18f', '9e', '9d'], ['6c', '3a']]
ID 68-60: * 60  10  155 R32            6.53 6c 6c 3b 18f 9e 9d 6c 3a ,  vol=657.7 Å³ 0.734, -6.819, 0.247, 0.086
ID 69-99: * 60  10  155 R32            6.53 6c 6c 3b 18f 9e 9d 6c 3a ,  vol=657.7 Å³ 0.665, -7.413, 0.064, 0.094
WP #2: spg=155, count=1, dof=7, n_wps=7, wyckoff=[['9d', '3b'], ['3a'], ['18f', '9e', '9e'], ['9d']]
WP #3: spg=155, count=15, dof=7, n_wps=7, wyckoff=[['9d', '3a'], ['3b'], ['18f', '9d', '9d'], ['9e']]

[Pair 23/116] vol=164.4 Å³, spg=25, dims=   4.662     2.692    13.101: 2 WP choices.
WP #1: spg=25, count=1, dof=18, n_wps=12, wyckoff=[['2h', '2g'], ['1d'], ['4i', '4i', '1d', '1c', '1b', '1a'], ['1c', '1b', '1a']]
WP #2: spg=25, count=1, dof=20, n_wps=12, wyckoff=[['2g', '2g'], ['1c'], ['2h', '2h', '2h', '2h', '2g', '1b', '1a'], ['2h', '1d']]

[Pair 24/116] vol=218.1 Å³, spg=25, dims=   7.594     5.334     5.384: 2 WP choices.
WP #1: spg=25, count=1, dof=20, n_wps=12, wyckoff=[['2g', '2g'], ['1c'], ['2h', '2h', '2h', '2h', '2g', '1b', '1a'], ['2h', '1d']]
WP #2: spg=25, count=1, dof=18, n_wps=12, wyckoff=[['2h', '2g'], ['1d'], ['4i', '4i', '1d', '1c', '1b', '1a'], ['1c', '1b', '1a']]

[Pair 25/116] vol=657.7 Å³, spg=146, dims=   5.383    26.203: 1 WP choices.
WP #1: spg=146, count=2, dof=20, n_wps=8, wyckoff=[['9b', '3a'], ['3a'], ['9b', '9b', '9b', '9b'], ['9b']]

[Pair 26/116] vol=218.1 Å³, spg=25, dims=   5.334     5.384     7.594: 2 WP choices.
WP #1: spg=25, count=1, dof=20, n_wps=12, wyckoff=[['2g', '2g'], ['1c'], ['2h', '2h', '2h', '2h', '2g', '1b', '1a'], ['2h', '1d']]
WP #2: spg=25, count=1, dof=18, n_wps=12, wyckoff=[['2h', '2g'], ['1d'], ['4i', '4i', '1d', '1c', '1b', '1a'], ['1c', '1b', '1a']]

[Pair 27/116] vol=300.4 Å³, spg=47, dims=  28.300     3.943     2.692: 2 WP choices.
WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']]
WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']]

[Pair 28/116] vol=271.4 Å³, spg=47, dims=  23.095     4.365     2.692: 2 WP choices.
WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']]
WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']]

[Pair 29/116] vol=311.8 Å³, spg=47, dims=   3.798    30.631     2.680: 2 WP choices.
WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']]
WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']]

[Pair 30/116] vol=300.4 Å³, spg=47, dims=  28.300     2.692     3.943: 2 WP choices.
WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']]
WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']]

[Pair 31/116] vol=258.3 Å³, spg=47, dims=  15.152     5.359     3.181: 2 WP choices.
WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']]
WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']]

[Pair 32/116] vol=311.8 Å³, spg=47, dims=   2.680    30.631     3.798: 2 WP choices.
WP #1: spg=47, count=1, dof=7, n_wps=11, wyckoff=[['2s', '1h', '1f'], ['1a'], ['4u', '4u', '2t', '1d', '1b'], ['2r', '1c']]
WP #2: spg=47, count=3, dof=7, n_wps=11, wyckoff=[['2r', '1c', '1a'], ['1f'], ['4u', '4u', '2t', '1d', '1b'], ['2s', '1h']]

[Pair 33/116] vol=1315.1 Å³, spg=161, dims=  10.767    13.098: 1 WP choices.
WP #1: spg=161, count=5, dof=20, n_wps=8, wyckoff=[['18b', '6a'], ['6a'], ['18b', '18b', '18b', '18b'], ['18b']]
ID 70-1: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.277, -7.220, 0.180, 0.085
ID 71-17: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.472, -7.405, 0.156, 0.092
ID 72-22: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.006, 0.092  3.217,  0.999,  0.032, 0.2, 4.0s [best-energy-ok]
ID 73-23: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.989, -7.932, 0.002, 0.090  4.988,  0.997,  0.076, -0.5, 3.9s
ID 74-26: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.989, -7.942, 0.007, 0.091  3.179,  0.999,  0.031, 0.2, 4.1s [best-energy-ok]
ID 75-37: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.208, -6.306, 0.189, 0.090
ID 76-39: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.195, -7.190, 0.142, 0.057
ID 77-51: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.478, -7.405, 0.156, 0.096
ID 78-57: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.824, -7.668, 0.075, 0.052 65.087,  0.565, 12.951, -27.8, 1.8s
ID 79-66: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.833, -7.668, 0.073, 0.082 63.700,  0.583, 12.405, -27.1, 2.1s
ID 80-70: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.831, -7.668, 0.074, 0.094 64.041,  0.578, 12.538, -27.3, 1.8s
ID 81-73: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.943, 0.006, 0.066  3.471,  0.999,  0.037, 0.1, 3.5s
ID 82-81: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.313, -7.047, 0.165, 0.100
ID 83-86: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.827, -7.668, 0.075, 0.057 63.820,  0.581, 12.452, -27.1, 2.0s
ID 84-91: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.954, -6.918, 0.079, 0.059  3.435,  0.999,  0.036, 0.1, 4.6s
ID 85-95: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.200, -7.092, 0.228, 0.072
ID 86-96: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.989, -7.943, 0.006, 0.064  4.602,  0.998,  0.065, -0.4, 3.7s
ID 87-97: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.006, 0.067  3.282,  0.999,  0.033, 0.2, 3.8s
ID 88-109: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.989, -7.942, 0.006, 0.066  3.275,  0.999,  0.033, 0.2, 4.8s
ID 89-119: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.422, -7.400, 0.163, 0.095
ID 90-131: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.006, 0.097  3.316,  0.999,  0.034, 0.2, 3.7s
ID 91-140: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.819, -7.662, 0.069, 0.066 64.306,  0.575, 12.642, -27.4, 1.9s
ID 92-142: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.828, -7.668, 0.074, 0.064 63.802,  0.582, 12.445, -27.1, 2.1s
ID 93-145: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.828, -7.668, 0.074, 0.086 64.725,  0.569, 12.807, -27.6, 2.1s
ID 94-149: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.004, 0.077  3.273,  0.999,  0.033, 0.2, 11.8s
ID 95-150: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.814, -7.661, 0.072, 0.065 64.398,  0.574, 12.678, -27.4, 1.9s
ID 96-151: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.826, -7.668, 0.075, 0.071 64.843,  0.568, 12.854, -27.7, 2.0s
ID 97-164: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.006, 0.082  3.297,  0.999,  0.033, 0.2, 3.8s
ID 98-165: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.235, -6.999, 0.171, 0.066
ID 99-172: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.827, -7.668, 0.074, 0.059 63.913,  0.580, 12.488, -27.2, 2.2s
ID 100-173: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.005, 0.077  3.350,  0.999,  0.034, 0.2, 3.6s
ID 101-187: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.318, -6.506, 0.151, 0.068
ID 102-197: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.990, -7.942, 0.006, 0.055  3.259,  0.999,  0.032, 0.2, 4.0s
ID 103-208: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.830, -7.668, 0.073, 0.089 63.685,  0.583, 12.399, -27.1, 2.2s
ID 104-217: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.826, -7.668, 0.074, 0.087 64.842,  0.568, 12.854, -27.7, 2.0s
ID 105-219: *120  22  161 R3c            6.53 18b 6a 6a 18b 18b 18b 18b 18b ,  vol=1315.1 Å³ 0.827, -7.668, 0.074, 0.066 64.809,  0.568, 12.840, -27.6, 1.9s
Metrics: Wr=3.1786, R2=0.9990, Chi2=0.0309, score=0.2208, accepted=True, E=-7.9424, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=3.1786, R2=0.9990, Chi2=0.0309
Best structure saved to 0510/cifs/Match_Al4LaO12Pr3_161.cif
Accepted solution: spg=161, Wr=3.1786, R2=0.9990, Chi2=0.0309, score=0.2208, E=-7.9424, dE=0.0001, 
Good fit found early: spg=161, R2=0.9990, Chi2=0.0309, dE_global=0.0001. Stopping search after pair 33/116 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 37.3s
  2) Structure inference: 4h 36m 21.1s
  Total: 4h 48m 58.4s
Best solution: spg=161, Wr=3.1786, R2=0.9990, Chi2=0.0309, score=0.2208, E=-7.9424, dE=0.0001, 
Return best result in spg=161.
Best inferred-SG score observed: 0.2208