Back to search page
BiCdClO2_11

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaBiCdClO2
Crystal Systemmonoclinic
Input SG11
Solved SG12
R20.2673
Chi214.8312
Rwp/Wr83.0444
Statusbest_result
Valid Structures1514
Candidates60
Total Time19h 53m 18.3s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs3
Phase 2 Pairs6
Refined Structures392
Refine Failures125
Reached maximum structure limit and Stop further generation.
Log Preview

WP #7: spg=12, count=1, dof=12, n_wps=11, wyckoff=[['4i', '2d', '2c'], ['4g', '4f'], ['4i', '4i'], ['4i', '4i', '4h', '4e']]
ID 1435-1: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.840, -3.882, 0.001, 0.088 78.806,  0.340, 13.356, -33.7, 14.7s
ID 1436-5: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.779, -3.698, 0.009, 0.440
ID 1437-11: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.803, -3.878, 0.010, 0.098 79.235,  0.333, 13.502, -33.9, 8.6s
ID 1438-14: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.748, -3.633, 0.018, 0.078
ID 1439-24: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.801, -3.769, 0.018, 0.089 82.045,  0.285, 14.476, -35.3, 15.5s
ID 1440-26: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.808, -3.898, 0.008, 0.218 80.257,  0.316, 13.852, -34.4, 10.8s
ID 1441-29: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.762, -3.397, 0.036, 0.094
ID 1442-33: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.724, -3.459, 0.009, 0.072
ID 1443-42: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.800, -3.848, 0.023, 0.064 80.969,  0.303, 14.099, -34.8, 10.8s
ID 1444-47: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.848, -3.996, 0.004, 0.086 79.091,  0.335, 13.453, -33.8, 7.8s
ID 1445-52: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.779, -3.635, 0.018, 0.085
ID 1446-58: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.803, -3.786, 0.012, 0.078 81.816,  0.289, 14.396, -35.2, 10.1s
ID 1447-67: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.804, -3.910, 0.008, 0.059 81.498,  0.294, 14.284, -35.0, 11.3s
ID 1448-72: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.823, -3.806, 0.028, 0.083 81.685,  0.291, 14.349, -35.1, 8.7s
ID 1449-74: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.814, -3.883, 0.011, 0.071 81.571,  0.293, 14.309, -35.1, 17.7s
ID 1450-75: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.847, -3.997, 0.003, 0.064 78.058,  0.353, 13.104, -33.3, 9.9s
ID 1451-78: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.796, -3.935, 0.000, 0.071 80.156,  0.317, 13.817, -34.3, 8.2s
ID 1452-88: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.848, -3.996, 0.004, 0.087 79.106,  0.335, 13.458, -33.8, 7.3s
ID 1453-90: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.778, -3.694, 0.012, 0.093
ID 1454-92: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.785, -3.774, 0.008, 0.085 81.203,  0.299, 14.181, -34.9, 9.2s
ID 1455-95: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.826, -3.847, 0.012, 0.072 80.092,  0.318, 13.795, -34.3, 8.1s
ID 1456-99: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.835, -3.884, 0.004, 0.079 78.179,  0.351, 13.144, -33.4, 9.5s
ID 1457-101: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.774, -3.455, 0.018, 0.069
ID 1458-104: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.770, -3.402, 0.029, 0.060
ID 1459-107: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.786, -3.915, 0.008, 0.087 81.562,  0.293, 14.306, -35.0, 8.6s
ID 1460-109: * 40  16   12 C2/m           6.37 4i 2d 2c 4g 4f 4i 4i 4i 4i 4h 4e ,  vol=811.5 Å³ 0.803, -3.910, 0.008, 0.097 81.483,  0.295, 14.279, -35.0, 10.2s
WP #8: spg=12, count=1, dof=12, n_wps=11, wyckoff=[['4i', '2d', '2c'], ['4i', '4i'], ['4g', '4f'], ['4i', '4i', '4h', '4e']]
ID 1461-1: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.626, -3.614, 0.001, 0.096
ID 1462-3: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.665, -3.743, 0.047, 0.079
ID 1463-5: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.624, -3.631, 0.019, 0.078
ID 1464-13: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.701, -3.706, 0.023, 0.060
ID 1465-14: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.666, -3.587, 0.019, 0.141
ID 1466-23: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.578, -1.700, 0.012, 0.236
  Refinement failed; continuing search without refined metrics.
ID 1467-27: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.722, -3.970, 0.008, 0.073 [refine-failed]
ID 1468-29: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.619, -3.725, 0.034, 0.087
ID 1469-32: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.733, -3.804, 0.015, 0.072
ID 1470-33: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.717, -3.569, 0.019, 0.068
ID 1471-47: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.762, -3.553, 0.019, 0.071
ID 1472-52: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.711, -3.744, 0.025, 0.077
ID 1473-58: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.734, -3.876, 0.023, 0.046
  Refinement failed; continuing search without refined metrics.
ID 1474-61: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.715, -3.970, 0.009, 0.078 [refine-failed]
ID 1475-62: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.714, -3.715, 0.029, 0.072
ID 1476-72: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.788, -3.716, 0.020, 0.082 88.579,  0.166, 16.874, -38.6, 15.2s
ID 1477-74: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.760, -3.603, 0.002, 0.068
ID 1478-75: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.739, -3.806, 0.016, 0.061
ID 1479-88: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.653, -3.856, 0.025, 0.071
ID 1480-92: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.675, -3.514, 0.009, 0.100
ID 1481-95: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.595, -3.765, 0.015, 0.082
ID 1482-104: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.702, -3.747, 0.027, 0.072
ID 1483-105: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.672, -3.841, 0.041, 0.486
ID 1484-118: * 40  16   12 C2/m           6.37 4i 2d 2c 4i 4i 4g 4f 4i 4i 4h 4e ,  vol=811.5 Å³ 0.697, -3.739, 0.035, 0.089
WP #9: spg=12, count=1, dof=12, n_wps=11, wyckoff=[['4i', '4i'], ['4g', '4f'], ['4i', '2d', '2c'], ['4i', '4i', '4h', '4e']]
ID 1485-5: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.718, -3.403, 0.015, 0.084
  Refinement failed; continuing search without refined metrics.
ID 1486-14: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.833, -3.435, 0.009, 0.082 [refine-failed]
ID 1487-18: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.684, -3.428, 0.026, 0.083
  Refinement failed; continuing search without refined metrics.
ID 1488-24: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.795, -3.457, 0.006, 0.089 [refine-failed]
ID 1489-27: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.721, -3.560, 0.020, 0.090
  Refinement failed; continuing search without refined metrics.
ID 1490-29: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.810, -3.705, 0.003, 0.063 [refine-failed]
ID 1491-32: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.723, -3.582, 0.035, 0.082
ID 1492-33: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.659, -3.543, 0.023, 0.087
ID 1493-38: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.824, -3.771, 0.022, 0.082 82.238,  0.281, 14.545, -35.4, 46.5s
  Refinement failed; continuing search without refined metrics.
ID 1494-41: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.798, -3.766, 0.010, 0.122 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1495-47: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.783, -3.478, 0.014, 0.077 [refine-failed]
ID 1496-51: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.742, -3.466, 0.006, 0.071
ID 1497-52: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.678, -3.594, 0.026, 0.076
ID 1498-53: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.649, -3.079, 0.059, 0.081
ID 1499-58: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.784, -3.620, 0.004, 0.083 84.377,  0.244, 15.311, -36.4, 52.8s
ID 1500-62: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.748, -3.594, 0.032, 0.095
ID 1501-64: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.850, -3.708, 0.002, 0.084 76.738,  0.374, 12.664, -32.7, 29.7s
ID 1502-67: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.760, -3.520, 0.005, 0.088
  Refinement failed; continuing search without refined metrics.
ID 1503-74: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.795, -3.549, 0.010, 0.075 [refine-failed]
ID 1504-75: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.767, -3.152, 0.012, 0.098
ID 1505-78: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.758, -3.507, 0.027, 0.276
ID 1506-80: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.708, -3.508, 0.040, 0.075
ID 1507-81: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.753, -3.615, 0.031, 0.081
ID 1508-88: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.726, -3.566, 0.034, 0.085
ID 1509-90: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.789, -3.560, 0.003, 0.064 84.845,  0.235, 15.481, -36.7, 59.9s
  Refinement failed; continuing search without refined metrics.
ID 1510-92: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.813, -3.436, 0.022, 0.078 [refine-failed]
ID 1511-95: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.729, -3.359, 0.033, 0.172
ID 1512-104: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.714, -3.464, 0.036, 0.091
ID 1513-109: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.785, -3.438, 0.006, 0.080 86.960,  0.197, 16.263, -37.7, 46.1s
ID 1514-118: * 40  16   12 C2/m           6.37 4i 4i 4g 4f 4i 2d 2c 4i 4i 4h 4e ,  vol=811.5 Å³ 0.794, -3.740, 0.001, 0.091 80.391,  0.313, 13.899, -34.5, 39.1s
Reached max relaxation (1500); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 34.7s
  2) Structure inference: 19h 45m 43.7s
  Total: 19h 53m 18.3s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -33.4927