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As6Ba2Fe6Na_12

Solved Structure

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Energy-R2 Fit

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FormulaAs6Ba2Fe6Na
Crystal Systemmonoclinic
Input SG12
Solved SG15
R20.9984
Chi20.0168
Rwp/Wr3.9236
Statusaccepted
Valid Structures1207
Candidates12
Total Time19h 2m 23.8s
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Search Details

Phase 1 SGs14
Phase 2 Pairs4
Refined Structures251
Refine Failures222
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1134-639: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.525, -5.520, 0.026, 0.087
ID 1135-641: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.638, -5.703, 0.015, 0.058
ID 1136-642: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.652, -5.651, 0.009, 0.060
ID 1137-644: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.650, -5.737, 0.009, 0.075
ID 1138-645: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.987, -6.040, 0.007, 0.084  3.951,  0.998,  0.017, -0.1, 52.5s
ID 1139-647: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.591, -5.405, 0.018, 0.085
ID 1140-648: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.683, -5.693, 0.016, 0.062
ID 1141-649: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.602, -5.740, 0.034, 0.075
ID 1142-651: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.648, -5.690, 0.008, 0.076
ID 1143-654: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.703, -5.722, 0.023, 0.066 93.354,  0.099,  9.520, -39.1, 21.7s
ID 1144-655: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.695, -5.660, 0.009, 0.080
ID 1145-656: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.896, -5.673, 0.003, 0.094  5.204,  0.997,  0.030, -0.6, 49.9s
ID 1146-657: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.588, -5.829, 0.009, 0.070
ID 1147-660: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.698, -5.726, 0.015, 0.071
ID 1148-661: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.586, -5.661, 0.000, 0.051
ID 1149-664: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.795, -5.713, 0.002, 0.074 92.080,  0.123,  9.262, -38.5, 43.7s
  Refinement failed; continuing search without refined metrics.
ID 1150-666: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.748, -5.718, 0.008, 0.078 [refine-failed]
ID 1151-667: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.565, -5.713, 0.005, 0.084
ID 1152-668: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.590, -5.607, 0.016, 0.071
ID 1153-670: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.585, -5.623, 0.021, 0.068
ID 1154-671: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.683, -5.717, 0.019, 0.066
ID 1155-672: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.526, -5.637, 0.033, 0.077
ID 1156-673: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.672, -5.753, 0.010, 0.070
ID 1157-674: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.649, -5.610, 0.011, 0.089
ID 1158-677: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.718, -5.753, 0.005, 0.072 92.090,  0.123,  9.264, -38.5, 18.9s
ID 1159-679: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.689, -5.725, 0.013, 0.065
ID 1160-682: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.585, -5.680, 0.004, 0.086
ID 1161-683: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.591, -5.548, 0.006, 0.040
  Refinement failed; continuing search without refined metrics.
ID 1162-684: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.713, -5.591, 0.010, 0.079 [refine-failed]
ID 1163-688: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.653, -5.596, 0.023, 0.099
  Refinement failed; continuing search without refined metrics.
ID 1164-689: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.723, -5.726, 0.003, 0.057 [refine-failed]
ID 1165-690: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.741, -5.518, 0.011, 0.064
ID 1166-692: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.733, -5.773, 0.013, 0.089 97.552,  0.016, 10.395, -41.1, 14.6s
ID 1167-693: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.543, -5.681, 0.026, 0.083
ID 1168-694: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.729, -5.685, 0.005, 0.096 92.819,  0.109,  9.411, -38.8, 38.7s
ID 1169-696: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.869, -5.708, 0.004, 0.076 69.304,  0.503,  5.247, -28.0, 24.0s
ID 1170-698: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.537, -5.709, 0.036, 0.059
ID 1171-700: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.541, -5.865, 0.009, 0.099
ID 1172-701: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.799, -5.610, 0.014, 0.083 76.520,  0.394,  6.396, -31.3, 25.5s
ID 1173-702: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.653, -5.704, 0.003, 0.078
ID 1174-703: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.724, -5.827, 0.017, 0.070 97.594,  0.015, 10.404, -41.1, 48.1s
ID 1175-705: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.683, -5.619, 0.022, 0.073
ID 1176-706: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.514, -5.711, 0.020, 0.070
  Refinement failed; continuing search without refined metrics.
ID 1177-710: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.883, -5.736, 0.014, 0.073 [refine-failed]
ID 1178-711: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.592, -5.743, 0.006, 0.082
ID 1179-712: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.605, -5.574, 0.005, 0.078
  Refinement failed; continuing search without refined metrics.
ID 1180-713: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.700, -5.559, 0.018, 0.099 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 1181-714: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.736, -5.738, 0.010, 0.085 [refine-failed]
ID 1182-715: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.627, -5.790, 0.012, 0.067
  Refinement failed; continuing search without refined metrics.
ID 1183-716: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.950, -6.036, 0.008, 0.095 [refine-failed]
ID 1184-717: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.641, -5.551, 0.013, 0.087
ID 1185-718: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.677, -5.747, 0.000, 0.090
  Refinement failed; continuing search without refined metrics.
ID 1186-720: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.832, -5.568, 0.021, 0.057 [refine-failed]
ID 1187-722: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.784, -5.586, 0.001, 0.065 90.824,  0.147,  9.011, -37.9, 33.0s
ID 1188-723: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.695, -5.718, 0.004, 0.069
ID 1189-724: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.715, -5.797, 0.008, 0.076 92.779,  0.110,  9.403, -38.8, 19.8s
ID 1190-725: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.759, -5.738, 0.012, 0.073 86.684,  0.223,  8.208, -36.0, 23.5s
ID 1191-726: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.565, -5.631, 0.033, 0.079
ID 1192-728: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.691, -5.511, 0.029, 0.061
ID 1193-729: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.828, -5.634, 0.003, 0.089 94.744,  0.072,  9.805, -39.8, 14.5s
ID 1194-730: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.589, -5.763, 0.006, 0.078
ID 1195-733: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.676, -5.737, 0.008, 0.075
  Refinement failed; continuing search without refined metrics.
ID 1196-734: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.710, -5.676, 0.003, 0.083 [refine-failed]
ID 1197-736: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.680, -5.748, 0.013, 0.069
ID 1198-737: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.668, -5.780, 0.013, 0.086
ID 1199-740: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.643, -5.675, 0.008, 0.082
ID 1200-741: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.652, -5.858, 0.018, 0.061
ID 1201-742: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.659, -5.567, 0.000, 0.057
ID 1202-743: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.723, -5.722, 0.007, 0.085 94.690,  0.073,  9.794, -39.7, 32.5s
ID 1203-744: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.653, -5.639, 0.001, 0.098
ID 1204-746: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.679, -5.585, 0.002, 0.067
  Refinement failed; continuing search without refined metrics.
ID 1205-747: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.950, -6.036, 0.008, 0.113 [refine-failed]
ID 1206-748: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.578, -5.643, 0.048, 0.060
  Refinement failed; continuing search without refined metrics.
ID 1207-750: * 60  26   15 C2/c           6.07 8f 8f 8f 8f 8f 8f 8f 4e ,  vol=1184.6 Å³ 0.783, -5.624, 0.005, 0.096 [refine-failed]
Metrics: Wr=3.9236, R2=0.9984, Chi2=0.0168, score=-0.0752, accepted=True, E=-6.0407, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.9236, R2=0.9984, Chi2=0.0168
Best structure saved to 0518/cifs/Match_As6Ba2Fe6Na_15.cif
Accepted solution: spg=15, Wr=3.9236, R2=0.9984, Chi2=0.0168, score=-0.0752, E=-6.0407, dE=0.0002, 
Good fit found early: spg=15, R2=0.9984, Chi2=0.0168, dE_global=0.0002. Stopping search after pair 3/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 49.4s
  2) Structure inference: 18h 54m 34.4s
  Total: 19h 2m 23.8s
Best solution: spg=15, Wr=3.9236, R2=0.9984, Chi2=0.0168, score=-0.0752, E=-6.0407, dE=0.0002, 
Return best result in spg=15.
Best inferred-SG score observed: -0.0752