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Al3Co3Si4_229

Solved Structure

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Energy-R2 Fit

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FormulaAl3Co3Si4
Crystal Systemcubic
Input SG229
Solved SG229
R20.9985
Chi20.0194
Rwp/Wr3.7654
Statusaccepted
Valid Structures49
Candidates138
Total Time26m 55.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs97
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
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[Pair 1/97] vol=126.8 Å³, spg=25, dims=   3.310    16.210     2.364: 1 WP choices.
WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1d', '1d', '1c', '1c']]

[Pair 2/97] vol=126.8 Å³, spg=25, dims=  16.210     2.364     3.310: 1 WP choices.
WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1d', '1d', '1c', '1c']]

[Pair 3/97] vol=168.4 Å³, spg=25, dims=   8.105     5.729     3.626: 1 WP choices.
WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1d', '1d', '1c', '1c']]

[Pair 4/97] vol=253.7 Å³, spg=65, dims=  16.210     2.364     6.619: 2 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4j', '2a'], ['4e', '2c'], ['8n']]
WP #2: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4e', '2c'], ['4j', '2a'], ['8n']]

[Pair 5/97] vol=168.4 Å³, spg=25, dims=   3.626     8.105     5.729: 1 WP choices.
WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1d', '1d', '1c', '1c']]

[Pair 6/97] vol=133.1 Å³, spg=99, dims=   5.731     4.053: 1 WP choices.
WP #1: spg=99, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1b', '1b', '1a', '1a']]

[Pair 7/97] vol=227.1 Å³, spg=65, dims=  11.465     3.457     5.729: 2 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4j', '2a'], ['4e', '2c'], ['8n']]
WP #2: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4e', '2c'], ['4j', '2a'], ['8n']]

[Pair 8/97] vol=168.4 Å³, spg=25, dims=   3.626     5.729     8.105: 1 WP choices.
WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1d', '1d', '1c', '1c']]
ID  1-2: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.382, -4.868, 0.047, 0.087
ID  2-6: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.423, -4.650, 0.072, 0.034
ID  3-7: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.456, -5.009, 0.023, 0.099
ID  4-19: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.251, -5.106, 0.022, 0.091
ID  5-21: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.321, -5.126, 0.004, 0.049
ID  6-24: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.290, -5.164, 0.020, 0.084
ID  7-26: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.230, -5.171, 0.029, 0.074
ID  8-32: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.277, -5.012, 0.002, 0.095
ID  9-33: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.184, -5.117, 0.017, 0.097
ID 10-36: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.285, -5.163, 0.020, 0.096
ID 11-37: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.266, -5.105, 0.020, 0.083
ID 12-39: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.417, -4.649, 0.071, 0.088
ID 13-55: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.349, -5.052, 0.002, 0.087
ID 14-58: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.291, -5.164, 0.020, 0.067
ID 15-63: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.293, -5.066, 0.008, 0.072
ID 16-67: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.264, -5.098, 0.019, 0.100
ID 17-68: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.292, -5.066, 0.009, 0.096
ID 18-73: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.300, -5.086, 0.002, 0.096
ID 19-74: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.291, -5.164, 0.020, 0.059
ID 20-75: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.253, -4.414, 0.108, 0.085
ID 21-76: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.191, -5.118, 0.016, 0.065
ID 22-77: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.277, -5.141, 0.021, 0.097
ID 23-78: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.254, -5.087, 0.001, 0.098
ID 24-80: * 10  13   25 Pmm2           3.65 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=168.4 Å³ 0.244, -5.171, 0.027, 0.063

[Pair 9/97] vol=355.1 Å³, spg=65, dims=  11.465     3.822     8.103: 2 WP choices.
WP #1: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4j', '2a'], ['4e', '2c'], ['8n']]
WP #2: spg=65, count=1, dof=3, n_wps=5, wyckoff=[['4e', '2c'], ['4j', '2a'], ['8n']]

[Pair 10/97] vol=126.8 Å³, spg=25, dims=   3.310     2.364    16.210: 1 WP choices.
WP #1: spg=25, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1a', '1a'], ['1b', '1b', '1a'], ['1d', '1d', '1c', '1c']]
ID 25-19: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.702, -4.944, 0.208, 0.092 91.425,  0.138, 11.439, -38.7, 9.7s
ID 26-21: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.795, -4.771, 0.273, 0.092 88.613,  0.190, 10.746, -37.3, 1.4s
ID 27-26: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.698, -5.302, 0.119, 0.082
ID 28-30: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.748, -4.614, 0.245, 0.038
ID 29-38: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.790, -4.913, 0.215, 0.087 86.685,  0.225, 10.284, -36.4, 9.5s
ID 30-50: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.826, -4.653, 0.259, 0.086 72.151,  0.463,  7.124, -29.6, 7.2s
ID 31-51: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.596, -5.342, 0.116, 0.098
ID 32-59: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.832, -4.627, 0.237, 0.079 87.543,  0.209, 10.488, -36.8, 1.8s
ID 33-66: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.754, -5.132, 0.207, 0.087 93.128,  0.105, 11.869, -39.5, 6.9s
ID 34-71: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.549, -5.280, 0.142, 0.090
ID 35-76: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.839, -5.054, 0.196, 0.053 87.361,  0.213, 10.445, -36.7, 2.4s
ID 36-78: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.741, -4.486, 0.282, 0.074
ID 37-90: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.643, -5.398, 0.107, 0.083
ID 38-100: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.838, -5.054, 0.194, 0.099 87.368,  0.212, 10.446, -36.7, 2.0s
ID 39-107: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.573, -4.409, 0.134, 0.075
ID 40-112: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.554, -4.842, 0.190, 0.069
ID 41-116: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.883, -4.746, 0.215, 0.072 79.727,  0.344,  8.699, -33.1, 2.0s
ID 42-119: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.625, -4.875, 0.240, 0.095
ID 43-141: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.651, -4.762, 0.181, 0.083
ID 44-144: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.664, -5.293, 0.116, 0.098
ID 45-151: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.504, -5.150, 0.170, 0.092
ID 46-155: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.728, -4.821, 0.081, 0.095
ID 47-156: * 10  13   25 Pmm2           4.85 1b 1a 1a 1b 1b 1a 1d 1d 1c 1c ,  vol=126.8 Å³ 0.546, -5.010, 0.126, 0.172

[Pair 11/97] vol=532.4 Å³, spg=229, dims=   8.105: 2 WP choices.
WP #1: spg=229, count=1, dof=2, n_wps=3, wyckoff=[['12d'], ['12e'], ['16f']]
ID 48-5: * 40   3  229 Im-3m          4.62 12d 12e 16f ,  vol=532.4 Å³ 0.975, -5.876, 0.016, 0.069  3.765,  0.999,  0.019, -0.0, 2.7s [best-energy-ok]
ID 49-8: * 40   3  229 Im-3m          4.62 12d 12e 16f ,  vol=532.4 Å³ 0.975, -5.876, 0.016, 0.069  3.765,  0.999,  0.019, -0.0, 3.1s
Metrics: Wr=3.7654, R2=0.9985, Chi2=0.0194, score=-0.0122, accepted=True, E=-5.8758, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.7654, R2=0.9985, Chi2=0.0194
Best structure saved to 0510/cifs/Match_Al3Co3Si4_229.cif
Accepted solution: spg=229, Wr=3.7654, R2=0.9985, Chi2=0.0194, score=-0.0122, E=-5.8758, dE=0.0000, 
Good fit found early: spg=229, R2=0.9985, Chi2=0.0194, dE_global=0.0000. Stopping search after pair 11/97 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 32.6s
  2) Structure inference: 15m 22.8s
  Total: 26m 55.3s
Best solution: spg=229, Wr=3.7654, R2=0.9985, Chi2=0.0194, score=-0.0122, E=-5.8758, dE=0.0000, 
Return best result in spg=229.
Best inferred-SG score observed: -0.0122