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Co2ITb2_194

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCo2ITb2
Crystal Systemhexagonal
Input SG194
Solved SG60
R20.9983
Chi20.0161
Rwp/Wr4.0143
Statusaccepted
Valid Structures240
Candidates707
Total Time55m 55.8s
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Search Details

Phase 1 SGs160
Phase 2 Pairs275
Refined Structures16
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview

ID 162-23: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.474, -3.533, 0.102, 0.094
ID 163-24: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.508, -3.396, 0.105, 0.071
ID 164-26: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.526, -3.387, 0.101, 0.092
ID 165-27: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.502, -3.595, 0.115, 0.081
ID 166-30: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.380, -3.519, 0.107, 0.074
ID 167-31: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.380, -3.519, 0.107, 0.079
ID 168-32: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.377, -3.519, 0.110, 0.030
ID 169-33: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.594, -3.450, 0.112, 0.076
ID 170-35: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.473, -3.534, 0.103, 0.091
ID 171-36: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.410, -3.498, 0.123, 0.048
ID 172-38: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.501, -3.595, 0.114, 0.073
ID 173-39: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.470, -3.534, 0.106, 0.074
ID 174-40: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.546, -3.433, 0.094, 0.098
ID 175-41: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.583, -3.431, 0.089, 0.193
ID 176-42: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.502, -3.595, 0.114, 0.068
ID 177-43: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.219, 0.737, 0.296, 0.038
ID 178-44: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.506, -3.595, 0.112, 0.098
ID 179-45: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.472, -3.534, 0.103, 0.076
ID 180-46: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.472, -3.534, 0.103, 0.075
ID 181-47: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.506, -3.595, 0.113, 0.081
ID 182-48: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.561, -3.450, 0.111, 0.056
ID 183-50: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.503, -3.595, 0.113, 0.077
ID 184-51: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.552, -3.434, 0.091, 0.060
ID 185-52: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.410, -3.498, 0.123, 0.080
ID 186-55: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.409, -3.498, 0.124, 0.072
ID 187-59: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.558, -3.449, 0.113, 0.072
ID 188-60: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.506, -3.396, 0.105, 0.064
ID 189-62: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.469, -3.533, 0.107, 0.096
ID 190-65: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.504, -3.396, 0.107, 0.062
ID 191-66: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.505, -3.595, 0.113, 0.080
ID 192-68: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.377, -3.499, 0.126, 0.084
ID 193-69: * 20  10   37 Ccc2           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.472, -3.533, 0.104, 0.078

[Pair 7/275] vol=461.7 Å³, spg=60, dims=   3.954     6.851    17.045: 1 WP choices.
WP #1: spg=60, count=1, dof=7, n_wps=3, wyckoff=[['8d'], ['4c'], ['8d']]
ID 194-2: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.987, -5.602, 0.001, 0.099  4.563,  0.998,  0.021, -0.3, 5.5s [best-energy-ok]
ID 195-3: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.422, -5.024, 0.003, 0.086
ID 196-5: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.987, -5.604, 0.001, 0.046  4.277,  0.998,  0.018, -0.2, 4.9s [best-energy-ok]
ID 197-6: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.439, -5.026, 0.015, 0.086
ID 198-7: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.712, -5.379, 0.019, 0.091 71.521,  0.475,  5.099, -28.9, 50.8s
ID 199-10: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.542, -4.519, 0.027, 0.064
ID 200-11: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.483, -5.174, 0.040, 0.065
ID 201-12: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.423, -5.024, 0.002, 0.073
ID 202-13: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.438, -5.027, 0.017, 0.090
ID 203-14: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.453, -5.027, 0.018, 0.070
ID 204-15: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.443, -5.027, 0.007, 0.057
  Refinement failed; continuing search without refined metrics.
ID 205-16: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.711, -5.378, 0.020, 0.092 [refine-failed]
ID 206-17: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.987, -5.603, 0.002, 0.091  4.014,  0.998,  0.016, -0.1, 12.1s [best-energy-ok]
ID 207-18: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.437, -5.026, 0.017, 0.086
ID 208-19: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.427, -5.024, 0.002, 0.062
ID 209-22: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.694, -5.378, 0.020, 0.085
ID 210-23: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.422, -5.026, 0.003, 0.065
ID 211-24: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.448, -5.027, 0.009, 0.067
ID 212-25: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.487, -5.027, 0.012, 0.050
ID 213-26: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.686, -5.171, 0.041, 0.063
ID 214-27: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.423, -5.025, 0.002, 0.076
ID 215-28: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.784, -4.290, 0.103, 0.064 58.016,  0.655,  3.355, -22.9, 3.9s
ID 216-29: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.450, -5.027, 0.017, 0.055
ID 217-30: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.420, -5.026, 0.002, 0.065
ID 218-32: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.534, -5.171, 0.040, 0.086
ID 219-33: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.445, -5.027, 0.010, 0.077
ID 220-35: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.974, -5.561, 0.007, 0.365  4.077,  0.998,  0.017, -0.1, 5.1s
ID 221-36: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.987, -5.603, 0.001, 0.098  4.025,  0.998,  0.016, -0.1, 6.2s
ID 222-37: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.713, -5.378, 0.019, 0.057 71.711,  0.473,  5.126, -29.0, 52.2s
ID 223-38: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.701, -5.377, 0.019, 0.071 75.887,  0.409,  5.740, -30.9, 11.3s
ID 224-39: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.439, -5.027, 0.017, 0.054
ID 225-40: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.471, -5.027, 0.016, 0.042
ID 226-42: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.710, -5.378, 0.020, 0.094 71.991,  0.469,  5.166, -29.1, 46.9s
ID 227-43: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.442, -5.027, 0.016, 0.056
ID 228-44: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.481, -5.027, 0.005, 0.077
ID 229-45: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.698, -5.378, 0.019, 0.066
ID 230-47: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.432, -5.026, 0.003, 0.088
ID 231-48: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.425, -5.025, 0.004, 0.071
ID 232-49: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.458, -5.026, 0.005, 0.106
ID 233-50: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.463, -4.975, 0.012, 0.455
  Refinement failed; continuing search without refined metrics.
ID 234-51: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.710, -5.378, 0.021, 0.065 [refine-failed]
ID 235-52: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.820, -4.798, 0.062, 0.088 51.762,  0.725,  2.671, -20.2, 27.7s
ID 236-53: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.491, -5.027, 0.006, 0.078
ID 237-54: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.454, -4.536, 0.025, 0.096
ID 238-55: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.987, -5.603, 0.001, 0.091  4.026,  0.998,  0.016, -0.1, 6.8s
ID 239-56: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.486, -5.026, 0.014, 0.067
  Refinement failed; continuing search without refined metrics.
ID 240-57: * 20  10   60 Pbcn           8.09 8d 4c 8d ,  vol=461.7 Å³ 0.708, -5.378, 0.019, 0.081 [refine-failed]
Metrics: Wr=4.0143, R2=0.9983, Chi2=0.0161, score=-0.1114, accepted=True, E=-5.6027, dE=0.0011
Early stop: excellent solution found.

Final refinement results: Wr=4.0143, R2=0.9983, Chi2=0.0161
Best structure saved to 0510/cifs/Match_Co2ITb2_60.cif
Accepted solution: spg=60, Wr=4.0143, R2=0.9983, Chi2=0.0161, score=-0.1114, E=-5.6027, dE=0.0011, 
Good fit found early: spg=60, R2=0.9983, Chi2=0.0161, dE_global=0.0011. Stopping search after pair 7/275 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 51.0s
  2) Structure inference: 41m 04.8s
  Total: 55m 55.8s
Best solution: spg=60, Wr=4.0143, R2=0.9983, Chi2=0.0161, score=-0.1114, E=-5.6027, dE=0.0011, 
Return best result in spg=60.
Best inferred-SG score observed: -0.1114