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B5Ir3W2_44

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB5Ir3W2
Crystal Systemorthorhombic
Input SG44
Solved SG62
R20.6929
Chi25.9289
Rwp/Wr54.2564
Statusbest_result
Valid Structures117
Candidates38
Total Time6h 4m 19.7s
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Search Details

Phase 1 SGs114
Phase 2 Pairs26
Refined Structures58
Refine Failures1
More than one attempt reached and Stop further generation.
Log Preview

ID 63-62: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.760, -8.545, 0.098, 0.076 89.968,  0.156, 16.302, -39.0, 6.7s
ID 64-73: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.796, -8.632, 0.054, 0.090 87.904,  0.194, 15.563, -38.0, 8.7s
ID 65-79: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.626, -8.669, 0.084, 0.097
ID 66-81: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.760, -8.562, 0.102, 0.096 92.431,  0.109, 17.207, -40.3, 2.4s
ID 67-93: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.725, -8.716, 0.086, 0.093 88.593,  0.181, 15.808, -38.3, 2.6s
  Refinement failed; continuing search without refined metrics.
ID 68-97: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.778, -8.505, 0.022, 0.086 [refine-failed]
ID 69-111: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.649, -8.683, 0.021, 0.094
ID 70-114: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.544, -8.718, 0.113, 0.086
ID 71-119: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.714, -8.589, 0.051, 0.096 92.879,  0.100, 17.374, -40.5, 14.2s
ID 72-120: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.752, -8.595, 0.025, 0.099 84.572,  0.254, 14.405, -36.3, 4.5s
WP #2: spg=62, count=3, dof=18, n_wps=8, wyckoff=[['8d', '4c', '4c', '4c'], ['8d', '4c'], ['4c', '4c']]
WP #3: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c', '4c'], ['4c', '4c']]

[Pair 20/26] vol=433.7 Å³, spg=58, dims=  15.828     9.454     2.898: 1 WP choices.
WP #1: spg=58, count=1, dof=17, n_wps=8, wyckoff=[['4g', '4g', '4g', '4g', '4e'], ['8h', '4g'], ['8h']]

[Pair 21/26] vol=433.7 Å³, spg=58, dims=   9.454    15.828     2.898: 1 WP choices.
WP #1: spg=58, count=1, dof=17, n_wps=8, wyckoff=[['4g', '4g', '4g', '4g', '4e'], ['8h', '4g'], ['8h']]

[Pair 22/26] vol=433.7 Å³, spg=62, dims=   9.454     2.898    15.828: 3 WP choices.
WP #1: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c', '4c'], ['4c', '4c']]
WP #2: spg=62, count=3, dof=18, n_wps=8, wyckoff=[['8d', '4c', '4c', '4c'], ['8d', '4c'], ['4c', '4c']]
WP #3: spg=62, count=7, dof=16, n_wps=6, wyckoff=[['8d', '8d', '4c'], ['8d', '4c'], ['8d']]

[Pair 23/26] vol=433.7 Å³, spg=62, dims=   5.796    15.828     4.727: 3 WP choices.
WP #1: spg=62, count=7, dof=16, n_wps=6, wyckoff=[['8d', '8d', '4c'], ['8d', '4c'], ['8d']]
ID 73-6: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.498, -8.624, 0.017, 0.238
ID 74-7: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.604, -8.734, 0.060, 0.070
ID 75-24: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.521, -8.785, 0.014, 0.083
ID 76-32: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.686, -8.650, 0.107, 0.085
ID 77-33: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.629, -8.642, 0.091, 0.087
ID 78-39: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.922, -8.752, 0.008, 0.082 54.256,  0.693,  5.929, -21.8, 2.2s [best-energy-ok]
ID 79-49: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.670, -8.684, 0.043, 0.083
ID 80-50: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.574, -8.638, 0.076, 0.056
ID 81-54: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.661, -8.740, 0.094, 0.060
ID 82-68: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.875, -8.691, 0.098, 0.084 64.360,  0.568,  8.343, -26.6, 3.1s
ID 83-87: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.628, -8.773, 0.128, 0.076
ID 84-89: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.805, -8.632, 0.089, 0.080 69.040,  0.503,  9.600, -28.8, 5.6s
ID 85-93: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.654, -8.735, 0.021, 0.092
ID 86-97: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.609, -8.652, 0.071, 0.067
ID 87-114: * 40  19   62 Pnma          15.29 8d 8d 4c 8d 4c 8d ,  vol=433.7 Å³ 0.532, -8.355, 0.140, 0.032
Metrics: Wr=54.2564, R2=0.6929, Chi2=5.9289, score=-21.8490, accepted=False, E=-8.7521, dE=0.0684

Final refinement results: Wr=54.2564, R2=0.6929, Chi2=5.9289
Best structure saved to 0510/cifs/Match_B5Ir3W2_62.cif
WP #2: spg=62, count=3, dof=18, n_wps=8, wyckoff=[['8d', '4c', '4c', '4c'], ['8d', '4c'], ['4c', '4c']]
WP #3: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c', '4c'], ['4c', '4c']]

[Pair 24/26] vol=433.7 Å³, spg=62, dims=   5.796     4.727    15.828: 3 WP choices.
WP #1: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c', '4c'], ['4c', '4c']]
ID 88-27: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.563, -8.413, 0.114, 0.080
ID 89-28: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.652, -8.399, 0.165, 0.085
ID 90-36: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.845, -8.307, 0.123, 0.091 62.029,  0.599,  7.749, -25.5, 8.4s
ID 91-46: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.569, -8.489, 0.157, 0.048
ID 92-47: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.888, -8.290, 0.109, 0.095 59.914,  0.626,  7.230, -24.5, 19.0s
ID 93-86: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.573, -8.532, 0.113, 0.089
ID 94-167: * 40  23   62 Pnma          15.29 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.7 Å³ 0.605, -8.411, 0.119, 0.077
WP #2: spg=62, count=3, dof=18, n_wps=8, wyckoff=[['8d', '4c', '4c', '4c'], ['8d', '4c'], ['4c', '4c']]
ID 95-33: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.777, -8.469, 0.084, 0.075 94.807,  0.062, 18.103, -41.4, 5.3s
ID 96-43: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.685, -8.509, 0.049, 0.079
ID 97-46: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.770, -8.334, 0.182, 0.084 82.912,  0.283, 13.845, -35.5, 3.6s
ID 98-52: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.693, -8.360, 0.095, 0.077
ID 99-57: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.759, -8.436, 0.088, 0.077 92.184,  0.113, 17.115, -40.1, 3.8s
ID 100-61: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.764, -8.235, 0.167, 0.099
ID 101-70: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.516, -8.588, 0.092, 0.068
ID 102-89: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.684, -8.549, 0.090, 0.080
ID 103-116: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.762, -8.498, 0.117, 0.055 90.125,  0.153, 16.359, -39.1, 15.3s
ID 104-120: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.809, -8.513, 0.096, 0.065 91.409,  0.128, 16.829, -39.7, 6.7s
ID 105-123: * 40  21   62 Pnma          15.29 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.7 Å³ 0.740, -8.425, 0.133, 0.085 90.671,  0.142, 16.558, -39.4, 3.9s
WP #3: spg=62, count=7, dof=16, n_wps=6, wyckoff=[['8d', '8d', '4c'], ['8d', '4c'], ['8d']]

[Pair 25/26] vol=433.1 Å³, spg=62, dims=  31.608     4.728     2.898: 3 WP choices.
WP #1: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c', '4c'], ['4c', '4c']]
ID 106-141: * 40  23   62 Pnma          15.31 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.1 Å³ 0.591, -7.936, 0.239, 0.089
ID 107-236: * 40  23   62 Pnma          15.31 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.1 Å³ 0.450, -7.983, 0.262, 0.072
ID 108-307: * 40  23   62 Pnma          15.31 4c 4c 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=433.1 Å³ 0.660, -8.136, 0.224, 0.091
WP #2: spg=62, count=3, dof=18, n_wps=8, wyckoff=[['8d', '4c', '4c', '4c'], ['8d', '4c'], ['4c', '4c']]
ID 109-8: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.612, -8.326, 0.123, 0.072
ID 110-55: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.610, -7.993, 0.239, 0.097
ID 111-61: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.614, -8.138, 0.229, 0.098
ID 112-107: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.491, -7.939, 0.299, 0.070
ID 113-151: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.658, -8.126, 0.178, 0.094
ID 114-154: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.527, -8.277, 0.122, 0.099
ID 115-160: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.592, -8.323, 0.180, 0.060
ID 116-244: * 40  21   62 Pnma          15.31 8d 4c 4c 4c 8d 4c 4c 4c ,  vol=433.1 Å³ 0.593, -8.572, 0.110, 0.094
WP #3: spg=62, count=7, dof=16, n_wps=6, wyckoff=[['8d', '8d', '4c'], ['8d', '4c'], ['8d']]
ID 117-196: * 40  19   62 Pnma          15.31 8d 8d 4c 8d 4c 8d ,  vol=433.1 Å³ 0.431, -6.536, 0.087, 0.100

[Pair 26/26] vol=433.1 Å³, spg=62, dims=  31.608     2.898     4.728: 3 WP choices.
WP #1: spg=62, count=1, dof=20, n_wps=10, wyckoff=[['4c', '4c', '4c', '4c', '4c'], ['4c', '4c', '4c'], ['4c', '4c']]
WP #2: spg=62, count=3, dof=18, n_wps=8, wyckoff=[['8d', '4c', '4c', '4c'], ['8d', '4c'], ['4c', '4c']]
WP #3: spg=62, count=7, dof=16, n_wps=6, wyckoff=[['8d', '8d', '4c'], ['8d', '4c'], ['8d']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 20.8s
  2) Structure inference: 5h 55m 58.9s
  Total: 6h 4m 19.7s
No acceptance; return best result in spg=62
Best inferred-SG score observed: -21.8490