Back to search page
Ba6Br2ClN3_12

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

FormulaBa6Br2ClN3
Crystal Systemmonoclinic
Input SG12
Solved SG164
R20.9984
Chi20.0222
Rwp/Wr3.9383
Statusaccepted
Valid Structures230
Candidates13
Total Time1h 4m 25.3s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs54
Phase 2 Pairs5
Refined Structures70
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview

ID 150-189: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.852, -4.551, 0.023, 0.081 55.340,  0.684,  4.391, -22.0, 2.2s
ID 151-193: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.856, -4.090, 0.017, 0.074 64.879,  0.565,  6.035, -26.3, 5.5s
ID 152-194: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.644, -2.776, 0.041, 0.357
ID 153-197: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.610, -3.723, 0.055, 0.093
ID 154-198: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.968, -4.534, 0.021, 0.080  7.626,  0.994,  0.083, -1.6, 7.0s
ID 155-199: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.877, -3.495, 0.054, 0.076 59.152,  0.639,  5.017, -23.7, 29.9s
ID 156-202: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.703, -2.987, 0.043, 0.055
ID 157-205: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.535, -3.896, 0.058, 0.092
ID 158-206: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.840, -3.810, 0.039, 0.090 58.276,  0.649,  4.869, -23.3, 9.7s
ID 159-210: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.606, -2.863, 0.031, 0.164
ID 160-213: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.914, -3.547, 0.043, 0.099 32.575,  0.890,  1.521, -12.0, 42.8s
  Refinement failed; continuing search without refined metrics.
ID 161-214: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.923, -3.548, 0.042, 0.087 [refine-failed]
ID 162-217: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.602, -3.724, 0.055, 0.095
ID 163-218: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.744, -3.616, 0.051, 0.054
ID 164-221: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.748, -3.440, 0.045, 0.086
ID 165-222: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.693, -3.694, 0.042, 0.102
ID 166-223: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.760, -3.732, 0.033, 0.095
ID 167-224: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.616, -4.043, 0.039, 0.075
ID 168-226: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.617, -4.088, 0.015, 0.076
ID 169-227: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.628, -3.534, 0.096, 0.066
  Refinement failed; continuing search without refined metrics.
ID 170-228: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.924, -3.533, 0.030, 0.067 [refine-failed]
ID 171-230: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.681, -4.192, 0.035, 0.056
ID 172-233: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.582, -4.053, 0.031, 0.071
ID 173-236: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.831, -4.692, 0.003, 0.070 62.100,  0.602,  5.529, -25.0, 15.6s
ID 174-237: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.869, -4.382, 0.021, 0.095 50.312,  0.739,  3.629, -19.7, 4.1s
ID 175-240: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.653, -3.458, 0.031, 0.084
ID 176-242: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.781, -4.054, 0.031, 0.059 66.484,  0.544,  6.337, -27.0, 4.2s
ID 177-245: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.714, -3.550, 0.062, 0.091
ID 178-246: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.919, -3.818, 0.014, 0.098  7.416,  0.994,  0.079, -1.5, 11.8s
ID 179-247: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.870, -4.551, 0.024, 0.068 51.873,  0.722,  3.858, -20.4, 2.2s
ID 180-248: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.635, -4.393, 0.021, 0.071
ID 181-249: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.698, -3.763, 0.040, 0.097
ID 182-251: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.706, -3.931, 0.056, 0.082
ID 183-252: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.731, -3.837, 0.023, 0.096
ID 184-253: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.788, -2.744, 0.037, 0.049 73.708,  0.439,  7.790, -30.4, 17.8s
ID 185-256: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.892, -4.050, 0.029, 0.078 18.766,  0.964,  0.505, -6.2, 13.7s
ID 186-257: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.886, -4.032, 0.051, 0.095 54.385,  0.695,  4.241, -21.6, 11.5s
ID 187-259: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.872, -4.235, 0.019, 0.068 56.477,  0.671,  4.573, -22.5, 2.5s
ID 188-260: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.589, -3.860, 0.017, 0.097
ID 189-261: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.785, -3.898, 0.059, 0.064 69.186,  0.506,  6.863, -28.3, 57.9s
ID 190-264: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.985, -4.699, 0.004, 0.074  3.973,  0.998,  0.023, -0.1, 7.1s
ID 191-266: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.878, -4.452, 0.013, 0.098 54.367,  0.695,  4.238, -21.6, 2.8s
ID 192-267: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.906, -3.816, 0.029, 0.097 15.704,  0.975,  0.354, -4.9, 19.5s
ID 193-270: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.546, -3.156, 0.033, 0.124
ID 194-273: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.623, -3.683, 0.025, 0.093
ID 195-275: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.732, -3.301, 0.046, 0.059
ID 196-276: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.677, -3.796, 0.022, 0.099
ID 197-278: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.540, -3.896, 0.057, 0.088
ID 198-279: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.898, -3.721, 0.031, 0.099 55.061,  0.687,  4.347, -21.9, 16.0s
ID 199-280: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.830, -4.691, 0.003, 0.064 62.445,  0.597,  5.591, -25.2, 2.2s
ID 200-283: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.687, -3.474, 0.072, 0.099
ID 201-286: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.695, -3.813, 0.079, 0.098
ID 202-287: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.788, -3.155, 0.035, 0.090 74.210,  0.431,  7.896, -30.6, 24.2s
ID 203-288: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.815, -3.990, 0.043, 0.130 65.906,  0.551,  6.228, -26.8, 10.5s
ID 204-289: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.903, -3.685, 0.030, 0.058  7.975,  0.993,  0.091, -1.7, 6.8s
ID 205-292: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.885, -4.080, 0.023, 0.389 50.633,  0.735,  3.676, -19.9, 3.9s
ID 206-294: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.986, -4.700, 0.004, 0.041  3.966,  0.998,  0.023, -0.1, 7.5s
ID 207-295: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.420, -4.012, 0.034, 0.089
ID 208-296: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.821, -4.049, 0.032, 0.029 67.736,  0.526,  6.578, -27.6, 22.8s
ID 209-297: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.552, -3.149, 0.037, 0.434
ID 210-298: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.612, -3.835, 0.006, 0.099
ID 211-300: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.718, -2.729, 0.043, 0.077
  Refinement failed; continuing search without refined metrics.
ID 212-301: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.933, -3.481, 0.051, 0.097 [refine-failed]
ID 213-303: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.642, -3.454, 0.030, 0.152
ID 214-306: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.731, -3.015, 0.070, 0.090
ID 215-308: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.505, -3.871, 0.015, 0.084
ID 216-309: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.861, -2.701, 0.043, 0.375 60.183,  0.626,  5.193, -24.2, 15.0s
ID 217-313: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.827, -3.724, 0.056, 0.172 68.304,  0.518,  6.689, -27.9, 21.5s
ID 218-315: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.604, -4.393, 0.024, 0.083
  Refinement failed; continuing search without refined metrics.
ID 219-317: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.928, -3.607, 0.022, 0.186 [refine-failed]
ID 220-318: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.750, -2.291, 0.066, 0.098
ID 221-320: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.641, -2.665, 0.114, 0.080
ID 222-321: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.803, -4.052, 0.027, 0.094 63.165,  0.588,  5.720, -25.5, 10.9s
ID 223-323: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.729, -4.161, 0.074, 0.051
ID 224-324: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.616, -3.438, 0.047, 0.084
ID 225-325: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.521, -3.881, 0.019, 0.097
ID 226-334: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.747, -3.656, 0.018, 0.096
ID 227-335: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.779, -3.095, 0.025, 0.387
ID 228-337: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.681, -3.525, 0.040, 0.114
ID 229-339: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.756, -3.580, 0.037, 0.034
ID 230-345: * 12   7  164 P-3m1          4.91 2d 2d 2c 2d 1a 2d 1b ,  vol=359.0 Å³ 0.680, -3.927, 0.092, 0.065
Metrics: Wr=3.9383, R2=0.9984, Chi2=0.0222, score=-0.0822, accepted=True, E=-4.6986, dE=0.0014
Early stop: excellent solution found.

Final refinement results: Wr=3.9383, R2=0.9984, Chi2=0.0222
Best structure saved to 0518/cifs/Match_Ba6Br2ClN3_164.cif
Accepted solution: spg=164, Wr=3.9383, R2=0.9984, Chi2=0.0222, score=-0.0822, E=-4.6986, dE=0.0014, 
Good fit found early: spg=164, R2=0.9984, Chi2=0.0222, dE_global=0.0014. Stopping search after pair 3/5 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 18.0s
  2) Structure inference: 1h 2m 07.3s
  Total: 1h 4m 25.3s
Best solution: spg=164, Wr=3.9383, R2=0.9984, Chi2=0.0222, score=-0.0822, E=-4.6986, dE=0.0014, 
Return best result in spg=164.
Best inferred-SG score observed: -0.0822