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Cl4GdLa3O4_25

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl4GdLa3O4
Crystal Systemorthorhombic
Input SG25
Solved SG99
R20.9989
Chi20.0234
Rwp/Wr3.2417
Statusaccepted
Valid Structures124
Candidates14
Total Time41m 49.6s
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Search Details

Phase 1 SGs113
Phase 2 Pairs7
Refined Structures29
Refine Failures0
Reached maximum structure limit and Stop further generation.
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[Pair 5/7] vol=350.6 Å³, spg=115, dims=   4.098    20.878: 1 WP choices.
WP #1: spg=115, count=1, dof=4, n_wps=8, wyckoff=[['2g', '2g'], ['1b'], ['1d', '1c', '1a'], ['2g', '2g']]
ID 46-1: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.496, -5.386, 0.046, 0.038
ID 47-2: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.478, -6.203, 0.063, 0.037
ID 48-10: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.558, -6.323, 0.111, 0.342
ID 49-12: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.533, -5.910, 0.061, 0.089
ID 50-15: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.526, -5.505, 0.059, 0.089
ID 51-16: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.535, -5.697, 0.067, 0.084
ID 52-21: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.511, -5.435, 0.070, 0.096
ID 53-22: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.476, -5.395, 0.054, 0.081
ID 54-25: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.521, -6.900, 0.092, 0.099
ID 55-26: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.541, -5.777, 0.055, 0.077
ID 56-27: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.534, -5.699, 0.067, 0.137
ID 57-28: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.522, -6.900, 0.092, 0.122
ID 58-32: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.523, -5.520, 0.054, 0.090
ID 59-33: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.509, -5.390, 0.083, 0.060
ID 60-34: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.493, -5.453, 0.075, 0.450
ID 61-37: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.535, -5.989, 0.051, 0.058
ID 62-38: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.516, -5.461, 0.079, 0.096
ID 63-40: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.544, -5.642, 0.055, 0.091
ID 64-41: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.538, -5.775, 0.055, 0.069
ID 65-43: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.479, -6.202, 0.063, 0.091
ID 66-44: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.441, -4.821, 0.028, 0.316
ID 67-45: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.496, -6.260, 0.060, 0.343
ID 68-46: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.485, -5.937, 0.055, 0.350
ID 69-49: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.479, -3.767, 0.103, 0.081
ID 70-51: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.521, -6.900, 0.091, 0.213
ID 71-55: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.502, -5.430, 0.047, 0.138
ID 72-56: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.543, -6.076, 0.041, 0.099
ID 73-61: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.542, -5.623, 0.055, 0.231
ID 74-63: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.533, -6.900, 0.093, 0.089
ID 75-65: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.537, -5.697, 0.066, 0.058
ID 76-71: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.520, -6.900, 0.094, 0.088
ID 77-73: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.526, -4.564, 0.041, 0.096
ID 78-76: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.470, -5.038, 0.032, 0.377
ID 79-77: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.521, -6.900, 0.093, 0.047
ID 80-78: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.480, -4.189, 0.024, 0.490
ID 81-79: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.493, -5.410, 0.081, 0.079
ID 82-80: * 12   6  115 P-4m2          3.69 2g 2g 1b 1d 1c 1a 2g 2g ,  vol=350.6 Å³ 0.496, -6.262, 0.063, 0.076

[Pair 6/7] vol=233.4 Å³, spg=99, dims=   4.095    13.919: 3 WP choices.
WP #1: spg=99, count=1, dof=10, n_wps=10, wyckoff=[['2c', '2c'], ['1b'], ['1b', '1a', '1a'], ['1b', '1b', '1a', '1a']]
ID 83-8: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.745, -6.943, 0.000, 0.099
ID 84-12: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.649, -5.105, 0.135, 0.089
ID 85-18: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.539, -5.905, 0.131, 0.088
ID 86-19: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.576, -6.374, 0.069, 0.088
ID 87-24: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.557, -5.473, 0.033, 0.082
ID 88-25: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.768, -5.970, 0.048, 0.204
ID 89-26: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.574, -6.435, 0.010, 0.069
ID 90-27: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.472, -6.360, 0.076, 0.095
ID 91-32: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.484, -6.249, 0.004, 0.090
ID 92-58: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.551, -6.161, 0.083, 0.084
ID 93-77: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.872, -5.231, 0.135, 0.095 61.645,  0.607,  8.474, -25.4, 2.7s
ID 94-81: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.679, -6.547, 0.073, 0.097
ID 95-88: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.731, -5.420, 0.074, 0.081
ID 96-94: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.796, -5.912, 0.099, 0.078 78.046,  0.371, 13.583, -33.4, 2.7s
ID 97-97: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.865, -5.848, 0.072, 0.343 74.922,  0.420, 12.518, -31.8, 1.7s
ID 98-113: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.625, -6.173, 0.077, 0.090
ID 99-120: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.650, -5.794, 0.078, 0.212
ID 100-126: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.575, -5.755, 0.098, 0.086
ID 101-130: * 12  12   99 P4mm           5.55 2c 2c 1b 1b 1a 1a 1b 1b 1a 1a ,  vol=233.4 Å³ 0.611, -5.619, 0.092, 0.093
WP #2: spg=99, count=1, dof=10, n_wps=10, wyckoff=[['1b', '1b', '1a', '1a'], ['1b'], ['1b', '1a', '1a'], ['2c', '2c']]
ID 102-8: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.974, -6.884, 0.042, 0.081  3.279,  0.999,  0.024, 0.2, 3.3s
ID 103-12: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.803, -6.898, 0.040, 0.354 63.134,  0.588,  8.888, -26.1, 23.4s
ID 104-13: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.762, -6.427, 0.044, 0.094
ID 105-15: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.695, -6.216, 0.045, 0.095
ID 106-18: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.688, -7.629, 0.025, 0.084
ID 107-19: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.724, -6.398, 0.071, 0.099
ID 108-24: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.646, -5.747, 0.050, 0.094
ID 109-27: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.804, -6.158, 0.065, 0.434 66.319,  0.546,  9.808, -27.7, 1.8s
ID 110-28: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.790, -7.360, 0.094, 0.092 68.359,  0.517, 10.421, -28.7, 2.5s
ID 111-37: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.804, -6.798, 0.095, 0.100 67.602,  0.528, 10.191, -28.3, 3.3s
ID 112-47: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.731, -7.640, 0.030, 0.097 72.415,  0.458, 11.694, -30.6, 2.2s [best-energy-ok]
ID 113-50: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.614, -6.401, 0.050, 0.087
ID 114-59: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.884, -6.476, 0.057, 0.083 53.107,  0.709,  6.289, -21.4, 2.6s
ID 115-77: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.853, -6.812, 0.050, 0.090 55.259,  0.685,  6.809, -22.4, 6.2s
ID 116-78: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.774, -7.306, 0.031, 0.085 67.088,  0.535, 10.037, -28.0, 2.2s
ID 117-82: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.763, -7.069, 0.115, 0.077
ID 118-86: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.782, -7.306, 0.031, 0.068 66.305,  0.546,  9.804, -27.7, 1.9s
ID 119-89: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.407, -7.355, 0.023, 0.096
ID 120-97: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.986, -7.806, 0.002, 0.089  3.242,  0.999,  0.023, 0.2, 3.1s [best-energy-ok]
ID 121-111: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.765, -6.427, 0.044, 0.062
ID 122-117: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.789, -6.891, 0.041, 0.095 63.788,  0.580,  9.074, -26.5, 41.8s
ID 123-127: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.737, -7.640, 0.030, 0.100 72.146,  0.462, 11.607, -30.5, 2.0s
ID 124-130: * 12  12   99 P4mm           5.55 1b 1b 1a 1a 1b 1b 1a 1a 2c 2c ,  vol=233.4 Å³ 0.624, -5.994, 0.053, 0.092
Metrics: Wr=3.2417, R2=0.9989, Chi2=0.0234, score=0.1970, accepted=True, E=-7.8057, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.2417, R2=0.9989, Chi2=0.0234
Best structure saved to 0510/cifs/Match_Cl4GdLa3O4_99.cif
Accepted solution: spg=99, Wr=3.2417, R2=0.9989, Chi2=0.0234, score=0.1970, E=-7.8057, dE=0.0000, 
Good fit found early: spg=99, R2=0.9989, Chi2=0.0234, dE_global=0.0000. Stopping search after pair 6/7 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 17.2s
  2) Structure inference: 39m 32.4s
  Total: 41m 49.6s
Best solution: spg=99, Wr=3.2417, R2=0.9989, Chi2=0.0234, score=0.1970, E=-7.8057, dE=0.0000, 
Return best result in spg=99.
Best inferred-SG score observed: 0.1970