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BiCaEuO6Sr_90

Solved Structure

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Energy-R2 Fit

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FormulaBiCaEuO6Sr
Crystal Systemtetragonal
Input SG90
Solved SG129
R20.9945
Chi20.0846
Rwp/Wr7.3023
Statusaccepted
Valid Structures78
Candidates103
Total Time1h 11m 04.3s
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Search Details

Phase 1 SGs114
Phase 2 Pairs15
Refined Structures39
Refine Failures0
Reached maximum structure limit and Stop further generation.
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ID 10-31: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.381, -5.903, 0.083, 0.075
ID 11-35: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.434, -6.245, 0.055, 0.059
ID 12-41: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.403, -5.610, 0.116, 0.087
ID 13-43: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.436, -6.315, 0.075, 0.096
ID 14-46: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.516, -5.893, 0.093, 0.090
ID 15-54: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.492, -6.395, 0.061, 0.073
ID 16-62: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.423, -6.267, 0.093, 0.085
ID 17-66: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.458, -5.977, 0.083, 0.063
ID 18-67: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.424, -6.061, 0.078, 0.089
ID 19-77: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.607, -5.980, 0.087, 0.071
ID 20-87: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.660, -6.124, 0.099, 0.070
ID 21-94: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.421, -6.245, 0.066, 0.085
ID 22-98: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.395, -6.132, 0.061, 0.059
ID 23-100: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.335, -5.976, 0.061, 0.070
ID 24-101: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.408, -6.223, 0.090, 0.096
ID 25-103: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.471, -6.046, 0.078, 0.061
ID 26-110: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.553, -6.220, 0.073, 0.079
ID 27-119: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.417, -5.983, 0.059, 0.087
ID 28-120: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.444, -6.091, 0.072, 0.090
ID 29-133: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.460, -5.998, 0.079, 0.078
ID 30-134: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.532, -6.101, 0.079, 0.081
ID 31-135: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.672, -5.977, 0.089, 0.075
ID 32-138: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.492, -6.233, 0.087, 0.057
ID 33-141: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.557, -6.015, 0.107, 0.097
ID 34-142: * 40  21   57 Pbcm           6.24 4d 4d 4d 8e 8e 4d 4d 4d ,  vol=622.4 Å³ 0.352, -6.172, 0.059, 0.044

[Pair 2/15] vol=311.2 Å³, spg=129, dims=   5.985     8.690: 6 WP choices.
WP #1: spg=129, count=1, dof=6, n_wps=7, wyckoff=[['2b'], ['2a'], ['2c'], ['8j', '2c', '2c'], ['2c']]
ID 35-18: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.797, -6.081, 0.102, 0.087 26.919,  0.925,  1.150, -9.6, 28.7s
ID 36-19: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.816, -5.949, 0.029, 0.089 53.969,  0.700,  4.622, -21.5, 12.6s
ID 37-20: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.885, -6.115, 0.092, 0.130 54.314,  0.697,  4.682, -21.6, 11.5s
ID 38-24: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.927, -6.075, 0.066, 0.059 26.502,  0.928,  1.115, -9.4, 40.6s
ID 39-30: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.866, -6.120, 0.087, 0.031 55.626,  0.682,  4.911, -22.2, 11.3s
ID 40-43: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.796, -6.080, 0.100, 0.093 27.848,  0.920,  1.231, -10.0, 18.6s
ID 41-44: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.885, -6.115, 0.092, 0.276 54.083,  0.699,  4.642, -21.5, 17.9s
ID 42-45: * 20   8  129 P4/nmm         6.24 2b 2a 2c 8j 2c 2c 2c ,  vol=311.2 Å³ 0.868, -5.955, 0.006, 0.052 54.816,  0.691,  4.769, -21.8, 8.3s
WP #2: spg=129, count=1, dof=6, n_wps=7, wyckoff=[['2b'], ['2c'], ['2a'], ['8j', '2c', '2c'], ['2c']]
ID 43-18: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.949, -6.181, 0.078, 0.073 15.801,  0.974,  0.396, -4.9, 17.8s
ID 44-19: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.940, -6.181, 0.069, 0.079 17.804,  0.967,  0.503, -5.8, 23.6s
ID 45-20: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.978, -6.148, 0.095, 0.068 14.188,  0.979,  0.319, -4.3, 4.1s
ID 46-24: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.982, -6.087, 0.034, 0.097 17.412,  0.969,  0.481, -5.6, 3.6s
ID 47-28: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.973, -6.172, 0.088, 0.071 18.230,  0.966,  0.527, -5.9, 3.7s
ID 48-30: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.979, -6.148, 0.095, 0.053 19.522,  0.961,  0.605, -6.5, 3.2s
ID 49-35: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.979, -6.148, 0.095, 0.048 18.568,  0.965,  0.547, -6.1, 3.8s
ID 50-39: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.979, -6.148, 0.095, 0.039 19.100,  0.962,  0.579, -6.3, 3.2s
ID 51-43: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.939, -6.180, 0.070, 0.098 15.147,  0.976,  0.364, -4.7, 12.4s
ID 52-45: * 20   8  129 P4/nmm         6.24 2b 2c 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.962, -5.945, 0.004, 0.043 20.672,  0.956,  0.678, -7.0, 4.0s
WP #3: spg=129, count=1, dof=6, n_wps=7, wyckoff=[['2b'], ['2c'], ['2c'], ['8j', '2c', '2c'], ['2a']]
ID 53-2: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.864, -6.372, 0.061, 0.072 26.609,  0.927,  1.124, -9.5, 24.6s [best-energy-ok]
ID 54-8: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.941, -6.420, 0.026, 0.072 22.716,  0.947,  0.819, -7.8, 19.9s [best-energy-ok]
ID 55-13: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.939, -6.420, 0.026, 0.080 22.736,  0.947,  0.820, -7.8, 17.9s
ID 56-18: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.940, -6.421, 0.026, 0.084 22.473,  0.948,  0.801, -7.7, 18.6s [best-energy-ok]
ID 57-26: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.941, -6.420, 0.025, 0.097 22.679,  0.947,  0.816, -7.8, 19.8s
ID 58-27: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.857, -6.372, 0.060, 0.088 26.430,  0.928,  1.109, -9.4, 21.9s
ID 59-31: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.940, -6.421, 0.026, 0.065 22.444,  0.948,  0.799, -7.7, 17.5s [best-energy-ok]
ID 60-41: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.852, -6.372, 0.059, 0.093 26.266,  0.929,  1.095, -9.3, 33.3s
ID 61-43: * 20   8  129 P4/nmm         6.24 2b 2c 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.938, -6.188, 0.073, 0.089 26.103,  0.930,  1.081, -9.3, 3.3s
Metrics: Wr=22.4443, R2=0.9482, Chi2=0.7994, score=-7.7153, accepted=False, E=-6.4206, dE=0.0000

Final refinement results: Wr=22.4443, R2=0.9482, Chi2=0.7994
Best structure saved to 0510/cifs/Match_BiCaEuO6Sr_129.cif
WP #4: spg=129, count=1, dof=6, n_wps=7, wyckoff=[['2c'], ['2b'], ['2a'], ['8j', '2c', '2c'], ['2c']]
ID 62-18: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.691, -5.507, 0.140, 0.098
ID 63-19: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.857, -6.258, 0.080, 0.055 60.971,  0.618,  5.900, -24.6, 33.4s
ID 64-20: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.847, -6.126, 0.092, 0.094 25.549,  0.933,  1.036, -9.0, 56.0s
ID 65-24: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.964, -6.524, 0.054, 0.100 13.292,  0.982,  0.280, -3.9, 3.6s [best-energy-ok]
ID 66-28: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.861, -6.258, 0.082, 0.093 60.715,  0.621,  5.850, -24.5, 27.9s
ID 67-30: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.676, -6.202, 0.089, 0.092
ID 68-35: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.666, -6.201, 0.086, 0.303
ID 69-39: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.670, -6.202, 0.088, 0.077
ID 70-43: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.908, -6.220, 0.082, 0.075 17.248,  0.969,  0.472, -5.5, 9.1s
ID 71-44: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.680, -6.202, 0.089, 0.080
ID 72-45: * 20   8  129 P4/nmm         6.24 2c 2b 2a 8j 2c 2c 2c ,  vol=311.2 Å³ 0.854, -6.258, 0.079, 0.059 61.327,  0.613,  5.969, -24.8, 33.3s
Metrics: Wr=13.2923, R2=0.9818, Chi2=0.2804, score=-3.9002, accepted=False, E=-6.5239, dE=0.0000

Final refinement results: Wr=13.2923, R2=0.9818, Chi2=0.2804
Best structure saved to 0510/cifs/Match_BiCaEuO6Sr_129.cif
Excellent r2 fit (not strictly accepted: R2=0.9818, Chi2=0.2804, dE_global=0.0000) for spg=129. Will finish remaining WPs for pair 2, then stop.
WP #5: spg=129, count=1, dof=6, n_wps=7, wyckoff=[['2c'], ['2b'], ['2c'], ['8j', '2c', '2c'], ['2a']]
ID 73-8: * 20   8  129 P4/nmm         6.24 2c 2b 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.988, -6.754, 0.029, 0.096  7.302,  0.995,  0.085, -1.4, 3.5s [best-energy-ok]
ID 74-13: * 20   8  129 P4/nmm         6.24 2c 2b 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.988, -6.754, 0.029, 0.073  7.393,  0.994,  0.087, -1.5, 4.1s
ID 75-18: * 20   8  129 P4/nmm         6.24 2c 2b 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.988, -6.754, 0.029, 0.085  7.393,  0.994,  0.087, -1.5, 4.0s
ID 76-26: * 20   8  129 P4/nmm         6.24 2c 2b 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.988, -6.754, 0.029, 0.048  7.393,  0.994,  0.087, -1.5, 4.1s
ID 77-31: * 20   8  129 P4/nmm         6.24 2c 2b 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.988, -6.754, 0.029, 0.063  7.393,  0.994,  0.087, -1.5, 4.0s
ID 78-41: * 20   8  129 P4/nmm         6.24 2c 2b 2c 8j 2c 2c 2a ,  vol=311.2 Å³ 0.872, -6.418, 0.044, 0.090 59.509,  0.636,  5.620, -24.0, 21.4s
Metrics: Wr=7.3023, R2=0.9945, Chi2=0.0846, score=-1.4461, accepted=True, E=-6.7544, dE=0.0001
Early stop: excellent solution found.

Final refinement results: Wr=7.3023, R2=0.9945, Chi2=0.0846
Best structure saved to 0510/cifs/Match_BiCaEuO6Sr_129.cif
Accepted solution: spg=129, Wr=7.3023, R2=0.9945, Chi2=0.0846, score=-1.4461, E=-6.7544, dE=0.0001, 
Good fit found early: spg=129, R2=0.9945, Chi2=0.0846, dE_global=0.0001. Stopping search after pair 2/15 and 5 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 39.6s
  2) Structure inference: 1h 3m 24.7s
  Total: 1h 11m 04.3s
Best solution: spg=129, Wr=7.3023, R2=0.9945, Chi2=0.0846, score=-1.4461, E=-6.7544, dE=0.0001, 
Return best result in spg=129.
Best inferred-SG score observed: -1.4461