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CuPr2Rh2Si3_38

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCuPr2Rh2Si3
Crystal Systemorthorhombic
Input SG38
Solved SG9
R20.639
Chi23.6555
Rwp/Wr59.0499
Statusbest_result
Valid Structures1213
Candidates210
Total Time13h 51m 38.6s
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Search Details

Phase 1 SGs71
Phase 2 Pairs71
Refined Structures255
Refine Failures76
Reached maximum structure limit and Stop further generation.
Log Preview

ID 1135-20: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.431, -5.310, 0.204, 0.092
ID 1136-21: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.679, -5.960, 0.095, 0.090
ID 1137-24: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.354, -5.848, 0.113, 0.069
ID 1138-26: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.752, -5.940, 0.115, 0.050
ID 1139-37: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.748, -5.940, 0.115, 0.071
ID 1140-40: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.358, -5.848, 0.115, 0.079
ID 1141-41: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.744, -5.939, 0.115, 0.098
ID 1142-43: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.355, -5.848, 0.114, 0.098
ID 1143-44: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.841, -5.076, 0.209, 0.081 52.039,  0.720,  2.839, -20.3, 13.7s
ID 1144-47: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.746, -5.940, 0.115, 0.061
ID 1145-49: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.357, -5.849, 0.113, 0.046
ID 1146-50: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.356, -5.849, 0.114, 0.075
ID 1147-53: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.841, -5.075, 0.208, 0.099 51.812,  0.722,  2.814, -20.2, 9.3s
ID 1148-58: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.357, -5.849, 0.114, 0.077
ID 1149-63: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.752, -5.939, 0.115, 0.091
ID 1150-64: * 32  10   63 Cmcm           7.13 4c 8e 8g 8g 4c ,  vol=591.9 Å³ 0.356, -5.848, 0.113, 0.093
WP #2: spg=63, count=1, dof=7, n_wps=5, wyckoff=[['4c'], ['8g'], ['8e'], ['8g', '4c']]
ID 1151-14: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.366, -4.642, 0.266, 0.039
ID 1152-15: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.672, -5.006, 0.247, 0.037
ID 1153-17: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.720, -5.206, 0.193, 0.099
ID 1154-19: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.453, -4.952, 0.181, 0.040
ID 1155-20: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.719, -5.206, 0.194, 0.049
ID 1156-26: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.637, -4.920, 0.191, 0.043
ID 1157-27: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.732, -5.205, 0.193, 0.075
ID 1158-38: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.725, -5.206, 0.194, 0.030
ID 1159-41: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.589, -5.035, 0.241, 0.065
ID 1160-44: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.568, -5.079, 0.133, 0.037
ID 1161-48: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.638, -5.005, 0.247, 0.049
ID 1162-49: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.442, -5.038, 0.117, 0.068
ID 1163-50: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.717, -5.206, 0.193, 0.106
ID 1164-53: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.568, -5.078, 0.135, 0.074
ID 1165-63: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.452, -4.952, 0.180, 0.044
ID 1166-67: * 32  10   63 Cmcm           7.13 4c 8g 8e 8g 4c ,  vol=591.9 Å³ 0.727, -5.206, 0.194, 0.048
WP #3: spg=63, count=1, dof=7, n_wps=5, wyckoff=[['4c'], ['8e'], ['8g'], ['8f', '4c']]
ID 1167-2: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.890, -5.424, 0.112, 0.096 32.045,  0.894,  1.077, -11.7, 13.2s
ID 1168-5: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.782, -5.436, 0.109, 0.143 58.841,  0.641,  3.630, -23.3, 16.0s
ID 1169-6: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.394, -4.824, 0.257, 0.068
ID 1170-8: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.781, -5.437, 0.110, 0.063 59.021,  0.639,  3.652, -23.4, 16.5s
ID 1171-14: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.545, -4.794, 0.253, 0.089
  Refinement failed; continuing search without refined metrics.
ID 1172-17: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.897, -5.392, 0.103, 0.096 [refine-failed]
ID 1173-18: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.891, -5.425, 0.111, 0.074 50.120,  0.740,  2.633, -19.5, 15.8s
ID 1174-20: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.781, -5.437, 0.110, 0.071 59.013,  0.639,  3.651, -23.4, 16.7s
ID 1175-40: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.781, -5.437, 0.110, 0.073 59.043,  0.639,  3.655, -23.4, 16.7s
ID 1176-44: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.891, -5.424, 0.111, 0.091 47.732,  0.764,  2.388, -18.4, 11.1s
  Refinement failed; continuing search without refined metrics.
ID 1177-45: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.896, -5.392, 0.103, 0.099 [refine-failed]
ID 1178-48: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.782, -5.437, 0.108, 0.089 58.953,  0.640,  3.644, -23.3, 21.2s
ID 1179-50: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.890, -5.424, 0.112, 0.077 33.494,  0.884,  1.176, -12.3, 14.2s
ID 1180-58: * 32  10   63 Cmcm           7.13 4c 8e 8g 8f 4c ,  vol=591.9 Å³ 0.891, -5.424, 0.110, 0.085 53.500,  0.704,  3.001, -20.9, 11.1s
WP #4: spg=63, count=1, dof=7, n_wps=5, wyckoff=[['4c'], ['8g'], ['8e'], ['8f', '4c']]
ID 1181-2: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.760, -5.372, 0.122, 0.227
ID 1182-5: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.795, -5.414, 0.105, 0.059 58.511,  0.646,  3.589, -23.2, 8.8s
ID 1183-6: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.795, -5.414, 0.105, 0.082 57.943,  0.652,  3.520, -22.9, 9.3s
ID 1184-8: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.893, -5.449, 0.110, 0.072 82.440,  0.296,  7.125, -34.0, 26.6s
ID 1185-11: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.795, -5.414, 0.106, 0.057 58.368,  0.647,  3.572, -23.1, 10.3s
ID 1186-14: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.384, -4.717, 0.222, 0.015
ID 1187-17: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.794, -5.414, 0.106, 0.094 58.557,  0.645,  3.595, -23.2, 10.6s
  Refinement failed; continuing search without refined metrics.
ID 1188-18: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.893, -5.449, 0.112, 0.064 [refine-failed]
ID 1189-20: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.794, -5.413, 0.107, 0.095 58.663,  0.644,  3.608, -23.2, 15.5s
ID 1190-27: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.911, -5.404, 0.109, 0.097 17.269,  0.969,  0.313, -5.5, 13.1s
  Refinement failed; continuing search without refined metrics.
ID 1191-40: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.893, -5.449, 0.110, 0.072 [refine-failed]
ID 1192-41: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.794, -5.413, 0.106, 0.087 58.108,  0.650,  3.540, -23.0, 14.9s
ID 1193-43: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.794, -5.413, 0.108, 0.082 58.641,  0.644,  3.605, -23.2, 10.5s
  Refinement failed; continuing search without refined metrics.
ID 1194-44: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.893, -5.448, 0.113, 0.095 [refine-failed]
ID 1195-45: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.796, -5.414, 0.105, 0.092 58.411,  0.647,  3.577, -23.1, 13.6s
ID 1196-48: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.909, -5.403, 0.107, 0.110 18.362,  0.965,  0.353, -6.0, 11.3s
ID 1197-49: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.778, -5.377, 0.117, 0.056
ID 1198-50: * 32  10   63 Cmcm           7.13 4c 8g 8e 8f 4c ,  vol=591.9 Å³ 0.795, -5.414, 0.105, 0.051 58.583,  0.645,  3.598, -23.2, 9.2s
WP #5: spg=63, count=1, dof=7, n_wps=5, wyckoff=[['4c'], ['8e'], ['8f'], ['8g', '4c']]
ID 1199-4: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.688, -5.290, 0.220, 0.069
ID 1200-11: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.575, -5.244, 0.229, 0.087
ID 1201-15: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.574, -5.244, 0.229, 0.044
ID 1202-18: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.574, -5.244, 0.229, 0.067
ID 1203-19: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.689, -5.290, 0.220, 0.092
ID 1204-24: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.575, -5.244, 0.229, 0.091
ID 1205-26: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.573, -5.241, 0.227, 0.380
ID 1206-37: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.570, -5.244, 0.229, 0.089
ID 1207-38: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.687, -5.290, 0.221, 0.092
ID 1208-40: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.688, -5.290, 0.220, 0.099
ID 1209-42: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.573, -5.244, 0.230, 0.076
ID 1210-44: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.688, -5.290, 0.220, 0.058
ID 1211-47: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.573, -5.244, 0.229, 0.077
ID 1212-53: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.687, -5.290, 0.220, 0.090
ID 1213-58: * 32  10   63 Cmcm           7.13 4c 8e 8f 8g 4c ,  vol=591.9 Å³ 0.688, -5.290, 0.221, 0.097
WP #6: spg=63, count=1, dof=7, n_wps=5, wyckoff=[['4c'], ['8f'], ['8e'], ['8g', '4c']]
WP #7: spg=63, count=1, dof=7, n_wps=6, wyckoff=[['4c'], ['8f'], ['4c', '4b'], ['8g', '4c']]
WP #8: spg=63, count=1, dof=7, n_wps=6, wyckoff=[['4c'], ['4c', '4b'], ['8f'], ['8g', '4c']]
WP #9: spg=63, count=5, dof=8, n_wps=5, wyckoff=[['4c'], ['8f'], ['8f'], ['8f', '4c']]
Reached max attempt (10000); stopping further generation.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 14.1s
  2) Structure inference: 13h 43m 24.5s
  Total: 13h 51m 38.6s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -9.6244