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BaCuN_15

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBaCuN
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9873
Chi20.2163
Rwp/Wr10.9804
Statusbest_result
Valid Structures382
Candidates79
Total Time5h 26m 11.7s
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Search Details

Phase 1 SGs40
Phase 2 Pairs15
Refined Structures34
Refine Failures101
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 305-70: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.803, -4.752, 0.006, 0.080 [refine-failed]
ID 306-73: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.632, -4.554, 0.057, 0.071
ID 307-74: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.560, -4.624, 0.032, 0.098
  Refinement failed; continuing search without refined metrics.
ID 308-76: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.727, -4.644, 0.034, 0.086 [refine-failed]
ID 309-77: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.649, -4.529, 0.039, 0.067
ID 310-80: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.622, -4.530, 0.054, 0.129
ID 311-81: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.664, -4.550, 0.058, 0.078
ID 312-82: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.693, -4.479, 0.050, 0.060
ID 313-84: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.644, -4.700, 0.024, 0.082
ID 314-85: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.646, -4.797, 0.037, 0.064
ID 315-86: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.578, -4.654, 0.045, 0.094
  Refinement failed; continuing search without refined metrics.
ID 316-87: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.785, -4.749, 0.006, 0.084 [refine-failed]
ID 317-88: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.575, -4.751, 0.039, 0.098
ID 318-89: * 36  14   15 C2/c           5.61 8f 4a 8f 4e 8f 4c ,  vol=763.7 Å³ 0.608, -4.521, 0.062, 0.091
WP #7: spg=15, count=1, dof=10, n_wps=6, wyckoff=[['8f', '4a'], ['8f', '4c'], ['8f', '4e']]
ID 319-2: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.638, -4.646, 0.054, 0.089
ID 320-3: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.643, -4.576, 0.036, 0.124
ID 321-5: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.717, -4.597, 0.036, 0.062
ID 322-6: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.729, -4.612, 0.045, 0.085
ID 323-7: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.622, -4.751, 0.024, 0.078
ID 324-8: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.622, -4.502, 0.068, 0.071
ID 325-10: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.619, -4.432, 0.068, 0.058
ID 326-12: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.602, -4.761, 0.018, 0.083
ID 327-13: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.622, -4.648, 0.026, 0.070
ID 328-16: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.627, -4.722, 0.037, 0.060
ID 329-17: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.619, -4.499, 0.048, 0.111
ID 330-19: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.686, -4.640, 0.049, 0.082
  Refinement failed; continuing search without refined metrics.
ID 331-22: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.703, -4.803, 0.019, 0.094 [refine-failed]
ID 332-24: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.641, -4.579, 0.035, 0.146
ID 333-25: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.653, -4.644, 0.051, 0.064
ID 334-26: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.655, -4.663, 0.006, 0.096
ID 335-27: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.647, -4.781, 0.044, 0.072
ID 336-28: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.583, -4.353, 0.069, 0.190
ID 337-29: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.649, -4.580, 0.034, 0.054
ID 338-30: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.650, -4.769, 0.018, 0.066
  Refinement failed; continuing search without refined metrics.
ID 339-31: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.704, -4.705, 0.027, 0.066 [refine-failed]
ID 340-32: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.662, -4.775, 0.043, 0.072
ID 341-34: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.729, -4.515, 0.038, 0.073
ID 342-36: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.553, -4.319, 0.030, 0.071
ID 343-37: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.658, -4.769, 0.013, 0.049
ID 344-38: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.643, -4.720, 0.039, 0.093
ID 345-39: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.656, -4.645, 0.049, 0.063
  Refinement failed; continuing search without refined metrics.
ID 346-40: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.728, -4.814, 0.023, 0.060 [refine-failed]
ID 347-41: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.656, -4.700, 0.014, 0.076
ID 348-42: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.659, -4.620, 0.041, 0.059
ID 349-43: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.667, -4.756, 0.025, 0.085
ID 350-44: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.629, -4.616, 0.048, 0.096
ID 351-46: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.625, -4.639, 0.038, 0.086
ID 352-47: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.648, -4.605, 0.032, 0.059
  Refinement failed; continuing search without refined metrics.
ID 353-48: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.743, -4.737, 0.012, 0.113 [refine-failed]
ID 354-49: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.656, -4.605, 0.031, 0.072
ID 355-51: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.700, -4.713, 0.041, 0.059
ID 356-52: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.615, -4.579, 0.012, 0.302
ID 357-53: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.716, -4.599, 0.036, 0.056
ID 358-55: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.591, -4.511, 0.061, 0.094
ID 359-57: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.701, -4.463, 0.033, 0.078
ID 360-58: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.697, -4.651, 0.033, 0.052
ID 361-59: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.587, -4.774, 0.041, 0.083
ID 362-60: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.724, -4.553, 0.038, 0.067
  Refinement failed; continuing search without refined metrics.
ID 363-62: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.741, -4.813, 0.021, 0.065 [refine-failed]
ID 364-63: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.662, -4.489, 0.051, 0.075
  Refinement failed; continuing search without refined metrics.
ID 365-64: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.705, -4.841, 0.026, 0.068 [refine-failed]
ID 366-65: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.776, -4.744, 0.038, 0.056 73.111,  0.438,  9.590, -30.5, 32.0s
ID 367-66: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.573, -4.585, 0.035, 0.075
ID 368-67: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.666, -4.756, 0.024, 0.056
  Refinement failed; continuing search without refined metrics.
ID 369-69: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.733, -4.813, 0.022, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 370-70: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.725, -4.813, 0.024, 0.055 [refine-failed]
ID 371-71: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.650, -4.834, 0.014, 0.087
  Refinement failed; continuing search without refined metrics.
ID 372-73: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.739, -4.738, 0.026, 0.082 [refine-failed]
ID 373-74: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.677, -4.651, 0.043, 0.075
ID 374-76: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.654, -4.745, 0.066, 0.231
ID 375-77: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.648, -4.555, 0.045, 0.072
ID 376-81: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.715, -4.618, 0.064, 0.085
ID 377-83: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.657, -4.664, 0.008, 0.064
ID 378-84: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.695, -4.292, 0.031, 0.079
ID 379-85: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.611, -4.635, 0.025, 0.064
  Refinement failed; continuing search without refined metrics.
ID 380-86: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.738, -4.774, 0.057, 0.064 [refine-failed]
ID 381-87: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.735, -4.721, 0.038, 0.189 74.157,  0.422,  9.867, -31.0, 32.5s
ID 382-88: * 36  14   15 C2/c           5.61 8f 4a 8f 4c 8f 4e ,  vol=763.7 Å³ 0.620, -4.647, 0.027, 0.100
Stopping after pair 1/15 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 24m 09.0s
  2) Structure inference: 5h 2m 02.7s
  Total: 5h 26m 11.7s
No acceptance; return best result in spg=15
Best inferred-SG score observed: -2.9544