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Ba3Se7Th_44

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBa3Se7Th
Crystal Systemorthorhombic
Input SG44
Solved SG44
R20.9984
Chi20.0638
Rwp/Wr3.838
Statusaccepted
Valid Structures118
Candidates48
Total Time1h 13m 55.8s
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Search Details

Phase 1 SGs23
Phase 2 Pairs18
Refined Structures66
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

WP #1: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '2b'], ['4d', '4d', '4c', '2b'], ['2a']]
ID 45-4: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.706, -3.603, 0.070, 0.095
ID 46-13: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.761, -3.891, 0.081, 0.067 86.705,  0.171, 32.555, -40.9, 11.3s
ID 47-30: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.721, -3.412, 0.112, 0.091
ID 48-32: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.749, -3.688, 0.082, 0.067
ID 49-36: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.687, -3.008, 0.190, 0.067
ID 50-47: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.760, -3.891, 0.081, 0.082 86.554,  0.174, 32.442, -40.8, 31.6s
ID 51-55: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.706, -3.082, 0.143, 0.079
ID 52-59: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.725, -4.101, 0.076, 0.074 87.405,  0.157, 33.083, -41.3, 57.9s
ID 53-68: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.688, -3.922, 0.090, 0.096
ID 54-69: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.685, -3.921, 0.090, 0.085
ID 55-71: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.762, -3.891, 0.081, 0.086 86.518,  0.174, 32.415, -40.8, 33.4s
ID 56-75: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.751, -3.688, 0.085, 0.059
ID 57-97: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.754, -3.214, 0.074, 0.088
ID 58-100: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.725, -4.101, 0.076, 0.068 88.500,  0.136, 33.917, -42.0, 26.8s
ID 59-107: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.694, -3.741, 0.074, 0.081
WP #2: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b'], ['4d', '4d', '4d', '2a'], ['2a']]
ID 60-8: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.529, -2.527, 0.175, 0.077
ID 61-17: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.549, -1.842, 0.215, 0.091
ID 62-29: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.564, -2.527, 0.176, 0.084
ID 63-30: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.567, -2.379, 0.177, 0.068
ID 64-32: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.556, -2.177, 0.193, 0.084
ID 65-33: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.555, -2.435, 0.181, 0.065
ID 66-36: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.542, -2.581, 0.186, 0.069
ID 67-51: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.567, -2.632, 0.192, 0.087
ID 68-75: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.574, -2.414, 0.180, 0.060
ID 69-94: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.529, -2.527, 0.174, 0.093
ID 70-97: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.577, -2.102, 0.184, 0.099
ID 71-100: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.577, -2.366, 0.179, 0.088

[Pair 5/18] vol=719.6 Å³, spg=44, dims=   5.898    12.652     9.644: 2 WP choices.
WP #1: spg=44, count=1, dof=11, n_wps=7, wyckoff=[['4d', '2b'], ['4d', '4d', '4d', '2a'], ['2a']]
ID 72-3: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.786, -4.628, 0.024, 0.071 78.634,  0.318, 26.776, -36.3, 5.8s [best-energy-ok]
ID 73-5: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.896, -4.634, 0.026, 0.090 80.103,  0.292, 27.786, -37.2, 3.5s
ID 74-19: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.925, -4.988, 0.006, 0.090 33.033,  0.880,  4.725, -12.8, 7.0s [best-energy-ok]
ID 75-29: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.883, -4.710, 0.009, 0.098 66.809,  0.508, 19.329, -29.8, 35.6s
ID 76-32: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.901, -4.759, 0.003, 0.084 52.637,  0.694, 11.998, -22.4, 3.1s
ID 77-39: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.903, -4.759, 0.004, 0.096 52.119,  0.700, 11.763, -22.1, 3.1s
ID 78-48: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.924, -4.988, 0.005, 0.084 38.788,  0.834,  6.515, -15.6, 5.4s
ID 79-51: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.893, -4.486, 0.030, 0.086 69.428,  0.468, 20.874, -31.2, 2.6s
ID 80-54: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.924, -4.987, 0.007, 0.161 32.832,  0.881,  4.668, -12.7, 6.3s [best-energy-ok]
ID 81-55: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.876, -4.485, 0.034, 0.064 70.314,  0.455, 21.410, -31.7, 9.2s
ID 82-60: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.926, -4.988, 0.005, 0.067 35.413,  0.862,  5.431, -14.0, 6.0s
ID 83-67: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.916, -4.969, 0.006, 0.334 51.076,  0.712, 11.297, -21.6, 3.8s
ID 84-71: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.851, -4.680, 0.016, 0.049 76.219,  0.359, 25.157, -35.0, 3.1s
ID 85-75: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.925, -4.988, 0.006, 0.085 40.624,  0.818,  7.147, -16.5, 4.7s
ID 86-76: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.925, -4.987, 0.005, 0.095 51.185,  0.711, 11.345, -21.7, 6.4s
ID 87-78: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.904, -4.842, 0.002, 0.083 55.499,  0.660, 13.339, -23.9, 36.9s
ID 88-83: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.925, -4.988, 0.005, 0.070 84.088,  0.220, 30.620, -39.4, 5.5s
ID 89-85: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.924, -4.882, 0.003, 0.094 69.388,  0.469, 20.850, -31.2, 5.8s
ID 90-93: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ nan, -0.808, 0.000, 0.000
ID 91-94: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.927, -4.987, 0.004, 0.098 33.278,  0.878,  4.796, -13.0, 5.4s
ID 92-100: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.874, -4.678, 0.028, 0.090 75.187,  0.377, 24.480, -34.4, 3.8s
ID 93-102: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.912, -4.230, 0.005, 0.064 68.787,  0.478, 20.490, -30.9, 2.6s
ID 94-104: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4d 2a 2a ,  vol=719.6 Å³ 0.906, -4.620, 0.009, 0.094 65.022,  0.534, 18.309, -28.9, 3.1s
Metrics: Wr=32.8323, R2=0.8811, Chi2=4.6680, score=-12.7449, accepted=False, E=-4.9869, dE=0.0011

Final refinement results: Wr=32.8323, R2=0.8811, Chi2=4.6680
Best structure saved to 0510/cifs/Match_Ba3Se7Th_44.cif
WP #2: spg=44, count=2, dof=11, n_wps=7, wyckoff=[['4d', '2b'], ['4d', '4d', '4c', '2b'], ['2a']]
ID 95-3: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.899, -4.788, 0.020, 0.080 52.076,  0.701, 11.744, -22.1, 5.6s
ID 96-5: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.992, -5.063, 0.002, 0.081  4.201,  0.998,  0.076, -0.2, 4.7s [best-energy-ok]
ID 97-10: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.925, -4.835, 0.008, 0.206 20.444,  0.954,  1.810, -7.1, 40.6s
ID 98-11: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.882, -4.451, 0.030, 0.076 74.297,  0.391, 23.904, -33.9, 2.8s
ID 99-13: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.986, -5.046, 0.007, 0.096  3.890,  0.998,  0.066, -0.1, 5.0s [best-energy-ok]
ID 100-29: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.937, -4.850, 0.010, 0.055 20.111,  0.955,  1.752, -7.0, 21.6s
ID 101-55: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.992, -5.063, 0.002, 0.094  4.202,  0.998,  0.076, -0.2, 4.5s
ID 102-59: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.892, -4.452, 0.030, 0.075 71.459,  0.437, 22.113, -32.4, 2.9s
ID 103-62: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.986, -5.047, 0.007, 0.069  4.190,  0.998,  0.076, -0.2, 4.4s
ID 104-64: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.907, -4.748, 0.004, 0.065 51.231,  0.711, 11.366, -21.7, 41.7s
ID 105-67: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.992, -5.063, 0.002, 0.096  3.838,  0.998,  0.064, -0.1, 6.4s [best-energy-ok]
ID 106-68: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.879, -4.641, 0.011, 0.064 69.941,  0.460, 21.183, -31.5, 2.9s
ID 107-71: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.982, -5.022, 0.005, 0.079  3.841,  0.998,  0.064, -0.1, 5.3s
ID 108-74: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.866, -4.640, 0.011, 0.095 71.218,  0.441, 21.964, -32.2, 4.7s
ID 109-76: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.986, -5.047, 0.007, 0.026  3.890,  0.998,  0.066, -0.1, 4.7s
ID 110-78: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.909, -4.755, 0.009, 0.098 20.232,  0.955,  1.773, -7.0, 51.0s
ID 111-80: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.884, -4.660, 0.016, 0.073 69.345,  0.470, 20.824, -31.2, 3.6s
ID 112-83: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.983, -5.021, 0.005, 0.085  3.891,  0.998,  0.066, -0.1, 11.5s
ID 113-85: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.923, -4.576, 0.021, 0.098 56.174,  0.652, 13.665, -24.2, 35.4s
ID 114-90: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.982, -5.021, 0.005, 0.077  3.892,  0.998,  0.066, -0.1, 4.2s
ID 115-93: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.907, -4.747, 0.005, 0.086 51.554,  0.707, 11.510, -21.9, 32.7s
ID 116-94: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.870, -4.639, 0.011, 0.082 70.779,  0.447, 21.694, -32.0, 5.2s
ID 117-102: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.880, -4.660, 0.016, 0.099 69.687,  0.464, 21.030, -31.4, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 118-104: * 22  14   44 Imm2           5.52 4d 2b 4d 4d 4c 2b 2a ,  vol=719.6 Å³ 0.947, -4.909, 0.022, 0.169 [refine-failed]
Metrics: Wr=3.8380, R2=0.9984, Chi2=0.0638, score=-0.0504, accepted=True, E=-5.0628, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.8380, R2=0.9984, Chi2=0.0638
Best structure saved to 0510/cifs/Match_Ba3Se7Th_44.cif
Accepted solution: spg=44, Wr=3.8380, R2=0.9984, Chi2=0.0638, score=-0.0504, E=-5.0628, dE=0.0000, 
Good fit found early: spg=44, R2=0.9984, Chi2=0.0638, dE_global=0.0000. Stopping search after pair 5/18 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 02.9s
  2) Structure inference: 1h 11m 53.0s
  Total: 1h 13m 55.8s
Best solution: spg=44, Wr=3.8380, R2=0.9984, Chi2=0.0638, score=-0.0504, E=-5.0628, dE=0.0000, 
Return best result in spg=44.
Best inferred-SG score observed: -0.0504