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As3Cd2Eu2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs3Cd2Eu2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.5605
Chi215.6738
Rwp/Wr63.4126
Statusbest_result
Valid Structures931
Candidates16
Total Time17h 0m 30.5s
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Search Details

Phase 1 SGs3
Phase 2 Pairs6
Refined Structures330
Refine Failures464
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 868-185: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.767, -5.724, 0.010, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 869-187: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.844, -5.379, 0.020, 0.053 [refine-failed]
ID 870-189: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.907, -5.700, 0.021, 0.088 58.873,  0.621, 13.510, -25.3, 50.6s
  Refinement failed; continuing search without refined metrics.
ID 871-190: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.832, -5.748, 0.020, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 872-191: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.876, -5.821, 0.004, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 873-192: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.928, -5.779, 0.009, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 874-197: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.847, -5.667, 0.015, 0.069 [refine-failed]
ID 875-199: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.872, -5.567, 0.015, 0.044 86.601,  0.180, 29.233, -40.2, 20.3s
ID 876-200: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.898, -5.628, 0.024, 0.074 66.298,  0.520, 17.133, -29.2, 59.9s
ID 877-202: * 28  18   12 C2/m           6.89 4i 4i 4i 4i 4i 4i 4i ,  vol=726.2 Å³ 0.923, -5.453, 0.023, 0.082 58.100,  0.631, 13.158, -24.9, 6.8s
Metrics: Wr=63.4126, R2=0.5605, Chi2=15.6738, score=-27.6591, accepted=False, E=-5.9209, dE=0.0000

Final refinement results: Wr=63.4126, R2=0.5605, Chi2=15.6738
Best structure saved to 0518/cifs/Match_As3Cd2Eu2_12.cif
WP #2: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4i', '4h', '4f'], ['8j'], ['4i', '4i']]
ID 878-1: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.572, -1.048, 0.049, 0.125
ID 879-6: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.632, -4.499, 0.127, 0.095
  Refinement failed; continuing search without refined metrics.
ID 880-12: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.830, -4.951, 0.083, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 881-21: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.783, -4.868, 0.098, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 882-27: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.854, -4.925, 0.086, 0.061 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 883-32: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.794, -4.998, 0.090, 0.085 [refine-failed]
ID 884-40: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.809, -4.874, 0.090, 0.082 87.393,  0.165, 29.770, -40.7, 25.5s
ID 885-45: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.780, -4.739, 0.090, 0.070
  Refinement failed; continuing search without refined metrics.
ID 886-52: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.787, -4.901, 0.087, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 887-62: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.801, -5.090, 0.088, 0.090 [refine-failed]
ID 888-68: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.714, -4.724, 0.095, 0.078
ID 889-71: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.767, -4.939, 0.087, 0.078
ID 890-73: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.764, -5.119, 0.083, 0.094
  Refinement failed; continuing search without refined metrics.
ID 891-78: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.796, -4.736, 0.089, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 892-83: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.782, -4.784, 0.104, 0.092 [refine-failed]
ID 893-88: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.742, -5.083, 0.095, 0.299
ID 894-93: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.746, -5.118, 0.090, 0.066
ID 895-107: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.779, -4.797, 0.108, 0.072
  Refinement failed; continuing search without refined metrics.
ID 896-113: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.805, -4.883, 0.110, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 897-124: * 28  14   12 C2/m           6.89 4i 4h 4f 8j 4i 4i ,  vol=726.2 Å³ 0.812, -4.801, 0.087, 0.226 [refine-failed]
WP #3: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4i', '4h', '4f'], ['4i', '4i'], ['8j']]
ID 898-1: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.718, -4.436, 0.052, 0.071
ID 899-12: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.763, -4.112, 0.015, 0.128
ID 900-14: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.754, -4.024, 0.007, 0.468
  Refinement failed; continuing search without refined metrics.
ID 901-19: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.787, -4.423, 0.061, 0.050 [refine-failed]
ID 902-21: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.744, -4.607, 0.052, 0.070
ID 903-26: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.747, -4.647, 0.053, 0.077
ID 904-35: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.746, -4.636, 0.032, 0.096
ID 905-37: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.754, -4.751, 0.058, 0.088
ID 906-42: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.649, -4.646, 0.058, 0.089
ID 907-49: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.579, -3.379, 0.041, 0.082
ID 908-55: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.765, -4.638, 0.052, 0.088
ID 909-60: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.766, -4.455, 0.050, 0.087
ID 910-62: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.748, -4.608, 0.050, 0.057
ID 911-65: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.750, -4.309, 0.055, 0.093
ID 912-71: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.694, -4.302, 0.055, 0.039
ID 913-76: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.452, -3.557, 0.004, 0.094
ID 914-78: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.779, -4.323, 0.060, 0.082
ID 915-83: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.524, -3.113, 0.012, 0.275
ID 916-85: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.772, -4.562, 0.065, 0.088
  Refinement failed; continuing search without refined metrics.
ID 917-90: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.792, -4.656, 0.051, 0.087 [refine-failed]
ID 918-96: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.738, -4.115, 0.032, 0.090
ID 919-99: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.445, -3.382, 0.022, 0.181
  Refinement failed; continuing search without refined metrics.
ID 920-106: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.790, -4.422, 0.062, 0.063 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 921-112: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.799, -4.614, 0.053, 0.246 [refine-failed]
ID 922-119: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.747, -4.453, 0.072, 0.083
ID 923-124: * 28  14   12 C2/m           6.89 4i 4h 4f 4i 4i 8j ,  vol=726.2 Å³ 0.758, -4.112, 0.009, 0.087
WP #4: spg=12, count=9, dof=9, n_wps=6, wyckoff=[['8j', '4i'], ['4g', '2d', '2a'], ['8j']]
ID 924-10: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.627, -2.021, 0.127, 0.079
ID 925-16: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.510, -1.720, 0.227, 0.080
ID 926-35: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.762, -2.239, 0.172, 0.092
ID 927-37: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.759, -2.163, 0.163, 0.085
ID 928-55: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.726, -2.287, 0.195, 0.099
ID 929-73: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.636, -2.304, 0.155, 0.094
ID 930-91: * 28  13   12 C2/m           6.89 8j 4i 4g 2d 2a 8j ,  vol=726.2 Å³ 0.550, -1.848, 0.144, 0.472
WP #5: spg=12, count=9, dof=9, n_wps=6, wyckoff=[['8j', '4i'], ['8j'], ['4g', '2d', '2a']]
  Refinement failed; continuing search without refined metrics.
ID 931-35: * 28  13   12 C2/m           6.89 8j 4i 8j 4g 2d 2a ,  vol=726.2 Å³ 0.807, -4.302, 0.051, 0.294 [refine-failed]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 05.6s
  2) Structure inference: 16h 52m 24.9s
  Total: 17h 0m 30.5s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -24.2387