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AgBiO2_11

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAgBiO2
Crystal Systemmonoclinic
Input SG11
Solved SG5
R20.9804
Chi20.6078
Rwp/Wr13.5534
Statusbest_result
Valid Structures1105
Candidates75
Total Time18h 0m 05.1s
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Search Details

Phase 1 SGs20
Phase 2 Pairs10
Refined Structures504
Refine Failures253
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1044-98: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.757, -4.814, 0.008, 0.087 80.647,  0.307, 21.521, -36.1, 45.0s
ID 1045-99: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.816, -4.466, 0.001, 0.081 79.914,  0.320, 21.131, -35.7, 22.8s
  Refinement failed; continuing search without refined metrics.
ID 1046-100: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.759, -4.741, 0.009, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1047-101: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.715, -4.755, 0.001, 0.082 [refine-failed]
ID 1048-102: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.886, -4.475, 0.022, 0.083 58.206,  0.639, 11.210, -24.6, 28.3s
ID 1049-104: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.730, -4.491, 0.018, 0.073 84.603,  0.238, 23.684, -38.2, 36.7s
ID 1050-106: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.688, -4.506, 0.009, 0.056
ID 1051-107: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.847, -4.776, 0.007, 0.076 74.576,  0.408, 18.403, -32.9, 19.3s
  Refinement failed; continuing search without refined metrics.
ID 1052-109: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.749, -4.723, 0.022, 0.068 [refine-failed]
ID 1053-110: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.924, -4.780, 0.006, 0.098 21.083,  0.953,  1.471, -7.3, 48.9s
ID 1054-111: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.655, -4.611, 0.013, 0.084
  Refinement failed; continuing search without refined metrics.
ID 1055-114: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.902, -4.785, 0.009, 0.070 [refine-failed]
ID 1056-115: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.632, -4.376, 0.001, 0.087
ID 1057-118: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.820, -4.472, 0.002, 0.086 74.566,  0.408, 18.398, -32.9, 43.2s
ID 1058-120: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.697, -4.777, 0.003, 0.116
ID 1059-121: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.584, -4.488, 0.002, 0.065
ID 1060-123: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.739, -4.396, 0.006, 0.090
ID 1061-127: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.650, -4.770, 0.017, 0.086
ID 1062-129: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.623, -4.721, 0.007, 0.048
ID 1063-131: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.942, -4.853, 0.009, 0.070 13.553,  0.980,  0.608, -4.1, 47.6s [best-energy-ok]
ID 1064-136: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.609, -4.502, 0.009, 0.087
ID 1065-139: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.786, -4.493, 0.014, 0.074 70.771,  0.466, 16.573, -30.9, 13.6s
ID 1066-140: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.639, -4.470, 0.004, 0.064
ID 1067-142: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.659, -4.802, 0.011, 0.064
ID 1068-145: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.657, -4.503, 0.004, 0.094
ID 1069-148: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.945, -4.816, 0.006, 0.080 14.199,  0.979,  0.667, -4.3, 44.6s
  Refinement failed; continuing search without refined metrics.
ID 1070-149: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.876, -4.474, 0.012, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1071-152: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.949, -4.851, 0.011, 0.078 [refine-failed]
ID 1072-155: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.533, -4.699, 0.014, 0.051
  Refinement failed; continuing search without refined metrics.
ID 1073-159: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.714, -4.516, 0.002, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1074-161: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.708, -4.684, 0.004, 0.061 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1075-162: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.808, -4.755, 0.010, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1076-163: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.719, -4.734, 0.002, 0.073 [refine-failed]
ID 1077-164: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.645, -4.530, 0.001, 0.075
  Refinement failed; continuing search without refined metrics.
ID 1078-165: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.703, -4.473, 0.003, 0.070 [refine-failed]
ID 1079-166: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.769, -4.754, 0.000, 0.074 83.159,  0.263, 22.882, -37.4, 41.9s
  Refinement failed; continuing search without refined metrics.
ID 1080-169: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.714, -4.687, 0.007, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1081-171: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.872, -4.518, 0.006, 0.084 [refine-failed]
ID 1082-173: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.673, -4.752, 0.006, 0.090
  Refinement failed; continuing search without refined metrics.
ID 1083-175: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.808, -4.788, 0.002, 0.088 [refine-failed]
ID 1084-176: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.707, -4.792, 0.007, 0.066 87.667,  0.181, 25.431, -39.9, 58.8s
ID 1085-177: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.716, -4.469, 0.009, 0.062 86.651,  0.200, 24.845, -39.3, 34.1s
ID 1086-178: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.522, -4.700, 0.012, 0.069
ID 1087-181: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.654, -4.502, 0.006, 0.091
  Refinement failed; continuing search without refined metrics.
ID 1088-184: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.793, -4.496, 0.004, 0.096 [refine-failed]
ID 1089-188: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.652, -4.520, 0.002, 0.081
ID 1090-189: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.879, -4.740, 0.005, 0.090 59.664,  0.621, 11.779, -25.3, 51.7s
ID 1091-190: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.523, -4.498, 0.001, 0.040
ID 1092-192: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.861, -4.448, 0.006, 0.083 72.032,  0.447, 17.169, -31.6, 37.4s
ID 1093-198: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.464, -4.462, 0.001, 0.078
ID 1094-199: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.739, -4.557, 0.002, 0.085 85.379,  0.223, 24.121, -38.6, 27.8s
ID 1095-201: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.695, -4.517, 0.006, 0.062
  Refinement failed; continuing search without refined metrics.
ID 1096-202: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.746, -4.784, 0.001, 0.055 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1097-203: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.816, -4.190, 0.012, 0.076 [refine-failed]
ID 1098-206: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.489, -4.288, 0.002, 0.078
ID 1099-209: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.546, -4.406, 0.003, 0.078
  Refinement failed; continuing search without refined metrics.
ID 1100-212: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.762, -4.803, 0.015, 0.098 [refine-failed]
ID 1101-213: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.841, -4.802, 0.009, 0.079 69.788,  0.481, 16.115, -30.4, 43.5s
  Refinement failed; continuing search without refined metrics.
ID 1102-214: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.749, -4.501, 0.006, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1103-215: * 32  28    5 C2             7.69 4c 4c 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.768, -4.524, 0.004, 0.081 [refine-failed]
Metrics: Wr=13.5534, R2=0.9804, Chi2=0.6078, score=-4.0723, accepted=False, E=-4.8530, dE=0.0481

Final refinement results: Wr=13.5534, R2=0.9804, Chi2=0.6078
Best structure saved to 0518/cifs/Match_AgBiO2_5.cif
Excellent r2 fit (not strictly accepted: R2=0.9804, Chi2=0.6078, dE_global=0.0481) for spg=5. Will finish remaining WPs for pair 4, then stop.
WP #2: spg=5, count=1, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['4c', '2b', '2a'], ['4c', '4c', '4c', '4c']]
  Refinement failed; continuing search without refined metrics.
ID 1104-1: * 32  26    5 C2             7.69 4c 2b 2a 4c 2b 2a 4c 4c 4c 4c ,  vol=603.0 Å³ 0.765, -4.775, 0.010, 0.079 [refine-failed]
WP #3: spg=5, count=1, dof=22, n_wps=10, wyckoff=[['2b', '2b', '2a', '2a'], ['4c', '4c'], ['4c', '4c', '4c', '4c']]
  Refinement failed; continuing search without refined metrics.
ID 1105-1: * 32  26    5 C2             7.69 2b 2b 2a 2a 4c 4c 4c 4c 4c 4c ,  vol=603.0 Å³ 0.771, -4.814, 0.000, 0.072 [refine-failed]
WP #4: spg=5, count=1, dof=22, n_wps=10, wyckoff=[['4c', '4c'], ['2b', '2b', '2a', '2a'], ['4c', '4c', '4c', '4c']]
Stopping after pair 4/10 (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: 7m 36.6s
  2) Structure inference: 17h 52m 28.5s
  Total: 18h 0m 05.1s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -1.9903