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FeHfO6Sr2_12

Solved Structure

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Energy-R2 Fit

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FormulaFeHfO6Sr2
Crystal Systemmonoclinic
Input SG12
Solved SG60
R20.915
Chi21.3356
Rwp/Wr28.6897
Statusbest_result
Valid Structures799
Candidates216
Total Time15h 23m 17.3s
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Search Details

Phase 1 SGs75
Phase 2 Pairs116
Refined Structures66
Refine Failures128
Reached maximum structure limit and Stop further generation.
Log Preview

ID 750-109: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.431, -6.846, 0.027, 0.079
ID 751-116: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.481, -6.867, 0.063, 0.096
ID 752-130: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.356, -6.509, 0.115, 0.087
ID 753-145: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.564, -6.452, 0.101, 0.073
WP #2: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['4e'], ['2b', '2a'], ['8g', '8g', '4f', '4e'], ['4f', '4e']]
ID 754-19: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.371, -6.518, 0.164, 0.095
ID 755-20: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.331, -6.661, 0.094, 0.098
ID 756-47: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.405, -6.266, 0.074, 0.088
ID 757-56: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.264, -6.275, 0.110, 0.076
ID 758-74: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.323, -6.082, 0.124, 0.053
ID 759-79: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.244, -6.059, 0.084, 0.078
ID 760-88: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.299, -6.737, 0.125, 0.062
ID 761-95: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.317, -6.313, 0.137, 0.080
ID 762-109: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.266, -6.678, 0.057, 0.479
ID 763-113: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.315, -6.047, 0.115, 0.100
ID 764-116: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.276, -6.097, 0.120, 0.083
ID 765-130: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.324, -5.831, 0.154, 0.077
ID 766-132: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.352, -6.566, 0.140, 0.099
ID 767-140: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.274, -6.572, 0.133, 0.080

[Pair 43/116] vol=553.7 Å³, spg=65, dims=   6.056    16.137     5.666: 4 WP choices.
WP #1: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['2b', '2a'], ['4i'], ['4j', '4i', '4i', '4g', '4e', '2d', '2c'], ['8q']]
ID 768-15: * 40  10   65 Cmmm           6.06 2b 2a 4i 4j 4i 4i 4g 4e 2d 2c 8q ,  vol=553.7 Å³ 0.553, -4.669, 0.289, 0.047
ID 769-35: * 40  10   65 Cmmm           6.06 2b 2a 4i 4j 4i 4i 4g 4e 2d 2c 8q ,  vol=553.7 Å³ 0.676, -5.822, 0.270, 0.089
ID 770-58: * 40  10   65 Cmmm           6.06 2b 2a 4i 4j 4i 4i 4g 4e 2d 2c 8q ,  vol=553.7 Å³ 0.600, -4.705, 0.293, 0.079
ID 771-71: * 40  10   65 Cmmm           6.06 2b 2a 4i 4j 4i 4i 4g 4e 2d 2c 8q ,  vol=553.7 Å³ 0.677, -5.822, 0.270, 0.093
ID 772-91: * 40  10   65 Cmmm           6.06 2b 2a 4i 4j 4i 4i 4g 4e 2d 2c 8q ,  vol=553.7 Å³ 0.660, -5.055, 0.105, 0.301
ID 773-92: * 40  10   65 Cmmm           6.06 2b 2a 4i 4j 4i 4i 4g 4e 2d 2c 8q ,  vol=553.7 Å³ 0.669, -5.592, 0.159, 0.070
WP #2: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['4i'], ['2b', '2a'], ['4j', '4i', '4i', '4g', '4e', '2d', '2c'], ['8q']]
WP #3: spg=65, count=1, dof=9, n_wps=8, wyckoff=[['4i'], ['4j'], ['8m', '4l', '4k', '4h', '4g'], ['8o']]
WP #4: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['2d', '2b'], ['2c', '2a'], ['4l', '4k', '4j', '4i', '4h', '4g'], ['8m']]

[Pair 44/116] vol=1099.2 Å³, spg=63, dims=  17.001     8.016     8.066: 1 WP choices.
WP #1: spg=63, count=1, dof=17, n_wps=14, wyckoff=[['4c', '4c'], ['4c', '4c'], ['8g', '8g', '8f', '8f', '4c', '4c', '4c', '4c'], ['8e', '8d']]

[Pair 45/116] vol=466.4 Å³, spg=65, dims=  11.370     5.118     8.016: 4 WP choices.
WP #1: spg=65, count=1, dof=9, n_wps=8, wyckoff=[['4i'], ['4j'], ['8m', '4l', '4k', '4h', '4g'], ['8o']]
ID 774-15: * 40  12   65 Cmmm           7.20 4i 4j 8m 4l 4k 4h 4g 8o ,  vol=466.4 Å³ 0.404, -5.722, 0.258, 0.061
ID 775-35: * 40  12   65 Cmmm           7.20 4i 4j 8m 4l 4k 4h 4g 8o ,  vol=466.4 Å³ 0.387, -6.059, 0.277, 0.079
ID 776-64: * 40  12   65 Cmmm           7.20 4i 4j 8m 4l 4k 4h 4g 8o ,  vol=466.4 Å³ 0.397, -5.626, 0.295, 0.091
WP #2: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['2d', '2b'], ['2c', '2a'], ['4l', '4k', '4j', '4i', '4h', '4g'], ['8m']]
WP #3: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['2b', '2a'], ['4i'], ['4j', '4i', '4i', '4g', '4e', '2d', '2c'], ['8q']]
WP #4: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['4i'], ['2b', '2a'], ['4j', '4i', '4i', '4g', '4e', '2d', '2c'], ['8q']]

[Pair 46/116] vol=553.7 Å³, spg=59, dims=   6.056     5.666    16.137: 2 WP choices.
WP #1: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['2b', '2a'], ['4e'], ['8g', '8g', '4f', '4e'], ['4f', '4e']]
ID 777-52: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.440, -5.860, 0.082, 0.086
WP #2: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['4e'], ['2b', '2a'], ['8g', '8g', '4f', '4e'], ['4f', '4e']]
ID 778-52: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.340, -6.277, 0.085, 0.078
ID 779-122: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.452, -4.305, 0.200, 0.093

[Pair 47/116] vol=553.7 Å³, spg=59, dims=   5.666     6.056    16.137: 2 WP choices.
WP #1: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['2b', '2a'], ['4e'], ['8g', '8g', '4f', '4e'], ['4f', '4e']]
ID 780-12: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.560, -6.183, 0.136, 0.099
ID 781-45: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.509, -6.286, 0.105, 0.099
ID 782-127: * 40  21   59 Pmmn           6.06 2b 2a 4e 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.515, -5.873, 0.166, 0.057
WP #2: spg=59, count=1, dof=18, n_wps=9, wyckoff=[['4e'], ['2b', '2a'], ['8g', '8g', '4f', '4e'], ['4f', '4e']]
ID 783-12: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.333, -6.468, 0.078, 0.092
ID 784-45: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.640, -6.736, 0.084, 0.095
ID 785-121: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.461, -5.420, 0.146, 0.090
ID 786-153: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.753, -6.287, 0.116, 0.078
ID 787-173: * 40  21   59 Pmmn           6.06 4e 2b 2a 8g 8g 4f 4e 4f 4e ,  vol=553.7 Å³ 0.421, -6.376, 0.063, 0.087

[Pair 48/116] vol=466.4 Å³, spg=65, dims=   5.118    11.370     8.016: 4 WP choices.
WP #1: spg=65, count=1, dof=9, n_wps=8, wyckoff=[['4i'], ['4j'], ['8m', '4l', '4k', '4h', '4g'], ['8o']]
WP #2: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['2b', '2a'], ['4i'], ['4j', '4i', '4i', '4g', '4e', '2d', '2c'], ['8q']]
WP #3: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['4i'], ['2b', '2a'], ['4j', '4i', '4i', '4g', '4e', '2d', '2c'], ['8q']]
WP #4: spg=65, count=1, dof=7, n_wps=11, wyckoff=[['2d', '2b'], ['2c', '2a'], ['4l', '4k', '4j', '4i', '4h', '4g'], ['8m']]

[Pair 49/116] vol=549.9 Å³, spg=47, dims=   8.066    12.024     5.670: 1 WP choices.
WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['1h', '1g', '1d', '1a'], ['1f', '1e', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['8A']]
ID 788-35: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.209, -6.395, 0.100, 0.082
ID 789-55: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.210, -6.537, 0.061, 0.084

[Pair 50/116] vol=549.9 Å³, spg=47, dims=  12.024     8.066     5.670: 1 WP choices.
WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['1h', '1g', '1d', '1a'], ['1f', '1e', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['8A']]
ID 790-8: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.223, -6.567, 0.076, 0.094
ID 791-13: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.198, -6.539, 0.097, 0.093
ID 792-37: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.215, -6.066, 0.086, 0.204
ID 793-55: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.203, -6.513, 0.061, 0.063

[Pair 51/116] vol=549.9 Å³, spg=47, dims=   5.670     8.066    12.024: 1 WP choices.
WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['1h', '1g', '1d', '1a'], ['1f', '1e', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['8A']]
ID 794-18: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.206, -6.484, 0.099, 0.074
ID 795-49: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.214, -6.234, 0.094, 0.070
ID 796-120: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.192, -6.620, 0.053, 0.097

[Pair 52/116] vol=549.9 Å³, spg=47, dims=   5.670    12.024     8.066: 1 WP choices.
WP #1: spg=47, count=1, dof=15, n_wps=15, wyckoff=[['1h', '1g', '1d', '1a'], ['1f', '1e', '1c', '1b'], ['4z', '4y', '4x', '4w', '4v', '4u'], ['8A']]
ID 797-7: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.220, -6.302, 0.060, 0.096
ID 798-49: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.238, -6.485, 0.060, 0.078
ID 799-120: * 40  18   47 Pmmm           6.11 1h 1g 1d 1a 1f 1e 1c 1b 4z 4y 4x 4w 4v 4u 8A ,  vol=549.9 Å³ 0.222, -6.480, 0.075, 0.041
Reached max attempt (10000); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 16m 39.3s
  2) Structure inference: 15h 6m 38.0s
  Total: 15h 23m 17.3s
No acceptance; return best result in spg=60
Best inferred-SG score observed: -10.3705