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Pd3Rh3U2_47

Solved Structure

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FormulaPd3Rh3U2
Crystal Systemorthorhombic
Input SG47
Solved SG64
R20.9886
Chi20.098
Rwp/Wr10.5937
Statusaccepted
Valid Structures52
Candidates57
Total Time1h 25m 31.3s
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Search Details

Phase 1 SGs110
Phase 2 Pairs30
Refined Structures12
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

ID  1-5: * 32   9   72 Ibam          13.57 8j 4a 8j 4b 8j ,  vol=540.6 Å³ 0.331, -7.032, 0.299, 0.079
ID  2-15: * 32   9   72 Ibam          13.57 8j 4a 8j 4b 8j ,  vol=540.6 Å³ 0.325, -7.003, 0.297, 0.370
ID  3-26: * 32   9   72 Ibam          13.57 8j 4a 8j 4b 8j ,  vol=540.6 Å³ 0.327, -7.032, 0.299, 0.082
ID  4-30: * 32   9   72 Ibam          13.57 8j 4a 8j 4b 8j ,  vol=540.6 Å³ 0.329, -7.033, 0.299, 0.052
ID  5-31: * 32   9   72 Ibam          13.57 8j 4a 8j 4b 8j ,  vol=540.6 Å³ 0.329, -7.033, 0.299, 0.104
ID  6-41: * 32   9   72 Ibam          13.57 8j 4a 8j 4b 8j ,  vol=540.6 Å³ 0.692, 0.656, 0.035, 0.263

[Pair 3/30] vol=540.6 Å³, spg=36, dims=   8.146     7.909     8.390: 1 WP choices.
WP #1: spg=36, count=3, dof=16, n_wps=8, wyckoff=[['4a', '4a', '4a'], ['4a', '4a', '4a'], ['4a', '4a']]

[Pair 4/30] vol=540.6 Å³, spg=36, dims=   8.146     8.390     7.909: 1 WP choices.
WP #1: spg=36, count=3, dof=16, n_wps=8, wyckoff=[['4a', '4a', '4a'], ['4a', '4a', '4a'], ['4a', '4a']]

[Pair 5/30] vol=540.6 Å³, spg=47, dims=   8.146     8.390     7.909: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2r', '2q']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2s', '2r', '2q']]

[Pair 6/30] vol=540.6 Å³, spg=38, dims=   8.146     8.390     7.909: 2 WP choices.
WP #1: spg=38, count=1, dof=15, n_wps=9, wyckoff=[['8f', '4d'], ['4e', '4d', '2b', '2a'], ['4e', '2b', '2a']]
WP #2: spg=38, count=1, dof=15, n_wps=9, wyckoff=[['4e', '4d', '2b', '2a'], ['8f', '4d'], ['4e', '2b', '2a']]

[Pair 7/30] vol=540.6 Å³, spg=47, dims=   8.146     7.909     8.390: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2r', '2q']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2s', '2r', '2q']]

[Pair 8/30] vol=540.6 Å³, spg=38, dims=   8.146     7.909     8.390: 2 WP choices.
WP #1: spg=38, count=1, dof=15, n_wps=9, wyckoff=[['8f', '4d'], ['4e', '4d', '2b', '2a'], ['4e', '2b', '2a']]
WP #2: spg=38, count=1, dof=15, n_wps=9, wyckoff=[['4e', '4d', '2b', '2a'], ['8f', '4d'], ['4e', '2b', '2a']]

[Pair 9/30] vol=1081.1 Å³, spg=64, dims=   8.146     8.390    15.819: 1 WP choices.
WP #1: spg=64, count=3, dof=12, n_wps=6, wyckoff=[['16g', '8f'], ['16g', '8f'], ['8d', '8d']]
ID  7-20: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.346, -6.828, 0.194, 0.100
ID  8-32: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.262, -6.546, 0.200, 0.136
ID  9-37: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.266, -6.583, 0.210, 0.218
ID 10-48: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.280, -6.789, 0.207, 0.213
ID 11-88: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.319, -6.150, 0.300, 0.080
ID 12-94: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.268, -6.795, 0.210, 0.073
ID 13-100: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.333, -6.246, 0.281, 0.224
ID 14-104: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.349, -6.593, 0.206, 0.210
ID 15-120: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.250, -6.878, 0.193, 0.086

[Pair 10/30] vol=1081.1 Å³, spg=64, dims=   8.146    15.819     8.390: 1 WP choices.
WP #1: spg=64, count=3, dof=12, n_wps=6, wyckoff=[['16g', '8f'], ['16g', '8f'], ['8d', '8d']]
ID 16-20: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.361, -6.722, 0.232, 0.067
ID 17-51: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.383, -6.416, 0.212, 0.407
ID 18-77: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.233, -6.535, 0.242, 0.185
ID 19-94: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.377, -6.804, 0.233, 0.117

[Pair 11/30] vol=1081.1 Å³, spg=64, dims=  15.819     8.146     8.390: 1 WP choices.
WP #1: spg=64, count=3, dof=12, n_wps=6, wyckoff=[['16g', '8f'], ['16g', '8f'], ['8d', '8d']]
ID 20-3: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.497, -7.672, 0.094, 0.084
ID 21-8: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.504, -7.673, 0.094, 0.071
ID 22-9: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.507, -7.689, 0.092, 0.079
ID 23-10: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.381, -7.413, 0.109, 0.096
ID 24-20: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.471, -7.670, 0.088, 0.080
ID 25-24: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.500, -7.674, 0.099, 0.064
ID 26-26: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.377, -7.358, 0.188, 0.076
ID 27-29: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.319, -7.400, 0.106, 0.084
ID 28-32: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.890, -7.814, 0.100, 0.059 20.258,  0.958,  0.358, -6.7, 29.0s [best-energy-ok]
ID 29-37: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.512, -7.690, 0.092, 0.081
ID 30-39: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.592, -7.121, 0.288, 0.076
ID 31-42: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.520, -7.726, 0.113, 0.071
ID 32-47: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.500, -7.673, 0.095, 0.075
ID 33-49: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.920, -7.848, 0.106, 0.090 18.416,  0.966,  0.296, -6.0, 24.8s [best-energy-ok]
ID 34-53: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.498, -7.670, 0.102, 0.270
  Refinement failed; continuing search without refined metrics.
ID 35-54: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.914, -7.833, 0.109, 0.067 [refine-failed]
ID 36-55: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.509, -7.689, 0.090, 0.083
ID 37-58: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.516, -7.726, 0.113, 0.078
ID 38-59: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.729, -7.666, 0.136, 0.079 55.419,  0.688,  2.682, -21.7, 30.3s
ID 39-60: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.889, -7.814, 0.101, 0.081 22.557,  0.948,  0.444, -7.7, 25.7s
ID 40-67: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.319, -7.193, 0.193, 0.055
ID 41-69: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.468, -7.670, 0.089, 0.073
ID 42-94: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.910, -7.833, 0.106, 0.085 10.852,  0.988,  0.103, -2.9, 49.6s [best-energy-ok]
ID 43-99: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.500, -7.674, 0.099, 0.063
ID 44-102: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.889, -7.814, 0.101, 0.056 21.993,  0.951,  0.422, -7.5, 25.4s
ID 45-103: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.905, -7.832, 0.104, 0.087 19.804,  0.960,  0.343, -6.5, 25.3s
ID 46-106: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.508, -7.689, 0.091, 0.057
ID 47-108: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.887, -7.802, 0.101, 0.085 20.821,  0.956,  0.379, -7.0, 19.4s
ID 48-109: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.783, -7.723, 0.118, 0.082 79.171,  0.363,  5.474, -32.2, 8.4s
ID 49-116: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.892, -7.814, 0.101, 0.098 20.232,  0.958,  0.357, -6.7, 18.1s
ID 50-120: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.921, -7.841, 0.101, 0.298 10.594,  0.989,  0.098, -2.8, 20.0s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 51-122: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.914, -7.834, 0.108, 0.083 [refine-failed]
ID 52-125: * 64  15   64 Cmce          13.57 16g 8f 16g 8f 8d 8d ,  vol=1081.1 Å³ 0.725, -7.703, 0.107, 0.083 90.103,  0.175,  7.090, -37.2, 10.2s
Metrics: Wr=10.5937, R2=0.9886, Chi2=0.0980, score=-2.7742, accepted=True, E=-7.8410, dE=0.0074
Early stop: excellent solution found.

Final refinement results: Wr=10.5937, R2=0.9886, Chi2=0.0980
Best structure saved to 0510/cifs/Match_Pd3Rh3U2_64.cif
Accepted solution: spg=64, Wr=10.5937, R2=0.9886, Chi2=0.0980, score=-2.7742, E=-7.8410, dE=0.0074, 
Good fit found early: spg=64, R2=0.9886, Chi2=0.0980, dE_global=0.0074. Stopping search after pair 11/30 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 12.7s
  2) Structure inference: 1h 23m 18.6s
  Total: 1h 25m 31.3s
Best solution: spg=64, Wr=10.5937, R2=0.9886, Chi2=0.0980, score=-2.7742, E=-7.8410, dE=0.0074, 
Return best result in spg=64.
Best inferred-SG score observed: -2.7742