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B4MnW3_25

Solved Structure

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FormulaB4MnW3
Crystal Systemorthorhombic
Input SG25
Solved SG73
R20.1634
Chi219.9567
Rwp/Wr89.8553
Statusbest_result
Valid Structures105
Candidates24
Total Time4h 18m 51.8s
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Search Details

Phase 1 SGs104
Phase 2 Pairs24
Refined Structures51
Refine Failures4
More than one attempt reached and Stop further generation.
Log Preview

ID 65-69: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.642, -9.181, 0.243, 0.071
ID 66-72: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.709, -8.943, 0.269, 0.041
ID 67-77: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.877, -9.265, 0.218, 0.071 64.649,  0.567, 10.331, -27.1, 12.3s
ID 68-93: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.953, -9.080, 0.265, 0.089 12.497,  0.984,  0.386, -3.6, 4.9s
ID 69-101: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.952, -9.081, 0.267, 0.092 14.253,  0.979,  0.502, -4.3, 4.4s
ID 70-102: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.628, -9.214, 0.244, 0.097
ID 71-134: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.633, -9.180, 0.243, 0.082
ID 72-136: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.726, -9.295, 0.198, 0.080 84.070,  0.268, 17.470, -36.7, 2.2s
ID 73-139: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.754, -9.036, 0.298, 0.060 84.424,  0.261, 17.617, -36.9, 1.9s
  Refinement failed; continuing search without refined metrics.
ID 74-142: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.790, -8.855, 0.265, 0.087 [refine-failed]

[Pair 8/24] vol=639.8 Å³, spg=64, dims=   6.338    16.634     6.069: 1 WP choices.
WP #1: spg=64, count=1, dof=14, n_wps=7, wyckoff=[['16g', '8f', '8f'], ['8f'], ['8f', '8f', '8e']]
ID 75-3: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.841, -9.218, 0.215, 0.074 66.247,  0.545, 10.848, -27.9, 21.1s
ID 76-11: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.648, -9.164, 0.217, 0.085
ID 77-12: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.660, -8.927, 0.276, 0.093
ID 78-19: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.717, -9.126, 0.290, 0.096 88.509,  0.188, 19.363, -39.0, 21.9s
ID 79-36: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.599, -9.055, 0.283, 0.090
ID 80-44: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.527, -9.014, 0.267, 0.092
ID 81-51: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.586, -9.041, 0.281, 0.085
ID 82-60: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.627, -9.128, 0.262, 0.090
ID 83-61: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.474, -9.042, 0.199, 0.074
ID 84-75: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.677, -9.059, 0.278, 0.088
ID 85-80: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.560, -8.962, 0.283, 0.466
ID 86-84: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.742, -8.947, 0.271, 0.090
ID 87-96: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.547, -9.138, 0.287, 0.055
ID 88-100: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.619, -8.919, 0.292, 0.085
ID 89-107: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.604, -9.055, 0.285, 0.061
ID 90-116: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.811, -8.852, 0.271, 0.083 84.922,  0.253, 17.826, -37.2, 3.5s
ID 91-135: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.532, -8.828, 0.136, 0.286
ID 92-147: * 64  17   64 Cmce          13.49 16g 8f 8f 8f 8f 8f 8e ,  vol=639.8 Å³ 0.613, -8.542, 0.300, 0.073

[Pair 9/24] vol=639.8 Å³, spg=42, dims=   6.338     6.069    16.634: 1 WP choices.
WP #1: spg=42, count=1, dof=14, n_wps=8, wyckoff=[['8d', '8d', '8c', '8b'], ['8c'], ['8d', '8c', '8b']]
ID 93-40: * 64  17   42 Fmm2          13.49 8d 8d 8c 8b 8c 8d 8c 8b ,  vol=639.8 Å³ 0.963, -9.289, 0.174, 0.091 13.718,  0.981,  0.465, -4.1, 8.9s
ID 94-128: * 64  17   42 Fmm2          13.49 8d 8d 8c 8b 8c 8d 8c 8b ,  vol=639.8 Å³ 0.800, -9.309, 0.165, 0.088 84.859,  0.254, 17.799, -37.1, 7.5s

[Pair 10/24] vol=639.8 Å³, spg=39, dims=   6.338    16.634     6.069: 1 WP choices.
WP #1: spg=39, count=2, dof=24, n_wps=11, wyckoff=[['8d', '8d', '8d', '8d'], ['4c', '4b'], ['8d', '4c', '4c', '4a', '4a']]

[Pair 11/24] vol=639.8 Å³, spg=61, dims=   6.338     6.069    16.634: 1 WP choices.
WP #1: spg=61, count=1, dof=24, n_wps=8, wyckoff=[['8c', '8c', '8c', '8c'], ['8c'], ['8c', '8c', '8c']]
ID 95-1: * 64  27   61 Pbca          13.49 8c 8c 8c 8c 8c 8c 8c 8c ,  vol=639.8 Å³ 0.568, -9.418, 0.091, 0.065

[Pair 12/24] vol=639.8 Å³, spg=61, dims=   6.338    16.634     6.069: 1 WP choices.
WP #1: spg=61, count=1, dof=24, n_wps=8, wyckoff=[['8c', '8c', '8c', '8c'], ['8c'], ['8c', '8c', '8c']]
ID 96-1: * 64  27   61 Pbca          13.49 8c 8c 8c 8c 8c 8c 8c 8c ,  vol=639.8 Å³ 0.502, -9.388, 0.158, 0.081

[Pair 13/24] vol=639.8 Å³, spg=61, dims=  16.634     6.338     6.069: 1 WP choices.
WP #1: spg=61, count=1, dof=24, n_wps=8, wyckoff=[['8c', '8c', '8c', '8c'], ['8c'], ['8c', '8c', '8c']]

[Pair 14/24] vol=639.8 Å³, spg=39, dims=  16.634     6.338     6.069: 1 WP choices.
WP #1: spg=39, count=2, dof=24, n_wps=11, wyckoff=[['8d', '8d', '8d', '8d'], ['4c', '4b'], ['8d', '4c', '4c', '4a', '4a']]

[Pair 15/24] vol=639.8 Å³, spg=39, dims=   6.338     6.069    16.634: 1 WP choices.
WP #1: spg=39, count=2, dof=24, n_wps=11, wyckoff=[['8d', '8d', '8d', '8d'], ['4c', '4b'], ['8d', '4c', '4c', '4a', '4a']]

[Pair 16/24] vol=1280.8 Å³, spg=66, dims=   6.068    12.673    16.655: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]
ID 97-20: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.776, -9.073, 0.272, 0.063 69.657,  0.497, 11.993, -29.5, 30.7s
ID 98-32: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.596, -9.199, 0.150, 0.070
ID 99-88: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.539, -9.004, 0.250, 0.088
ID 100-143: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.552, -9.162, 0.202, 0.074
ID 101-181: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.451, -9.189, 0.219, 0.070

[Pair 17/24] vol=1280.8 Å³, spg=66, dims=  12.673     6.068    16.655: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]
ID 102-62: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.576, -9.114, 0.206, 0.053
ID 103-87: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.442, -9.151, 0.190, 0.065
ID 104-109: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.515, -9.160, 0.194, 0.050
ID 105-166: *128  26   66 Cccm          13.48 16m 16m 16m 8l 8l 8l 8h 8l 8k 8k 8j 8i 8g ,  vol=1280.8 Å³ 0.514, -9.337, 0.166, 0.072

[Pair 18/24] vol=1280.8 Å³, spg=66, dims=   6.068    16.655    12.673: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]

[Pair 19/24] vol=1280.8 Å³, spg=66, dims=  16.655     6.068    12.673: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]

[Pair 20/24] vol=1280.8 Å³, spg=66, dims=  12.673    16.655     6.068: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]

[Pair 21/24] vol=1280.8 Å³, spg=66, dims=  16.655    12.673     6.068: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]

[Pair 22/24] vol=1279.4 Å³, spg=66, dims=   6.068     6.338    33.269: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]

[Pair 23/24] vol=1279.4 Å³, spg=66, dims=   6.068    33.269     6.338: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]

[Pair 24/24] vol=1279.4 Å³, spg=66, dims=  33.269     6.068     6.338: 1 WP choices.
WP #1: spg=66, count=1, dof=23, n_wps=13, wyckoff=[['16m', '16m', '16m', '8l', '8l'], ['8l', '8h'], ['8l', '8k', '8k', '8j', '8i', '8g']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 3m 32.3s
  2) Structure inference: 4h 15m 19.5s
  Total: 4h 18m 51.8s
No acceptance; return best result in spg=73
Best inferred-SG score observed: -26.9137