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BaPPd_14
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaPPd
Crystal Systemmonoclinic
Input SG14
Solved SG8
R20.1978
Chi222.5411
Rwp/Wr86.1679
Statusbest_result
Valid Structures1057
Candidates14
Total Time19h 53m 21.7s
Search Details
Phase 1 SGs3
Phase 2 Pairs4
Refined Structures846
Refine Failures141
More than one attempt reached and Stop further generation.
Log Preview
ID 976-246: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.861, -4.889, 0.004, 0.075 76.844, 0.362, 17.927, -33.8, 30.2s ID 977-250: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.776, -5.110, 0.015, 0.060 88.382, 0.156, 23.714, -39.9, 13.2s ID 978-255: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.872, -4.890, 0.004, 0.084 80.653, 0.297, 19.748, -35.8, 10.6s ID 979-256: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.807, -4.820, 0.021, 0.070 81.813, 0.277, 20.320, -36.4, 20.1s ID 980-260: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.782, -5.110, 0.016, 0.046 87.335, 0.176, 23.156, -39.3, 13.7s ID 981-264: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.701, -4.970, 0.002, 0.074 84.225, 0.234, 21.536, -37.6, 34.8s ID 982-277: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.689, -4.859, 0.003, 0.077 ID 983-278: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.780, -5.110, 0.016, 0.039 90.782, 0.110, 25.020, -41.2, 13.9s ID 984-279: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.897, -4.601, 0.004, 0.097 75.533, 0.384, 17.320, -33.1, 32.0s ID 985-280: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.786, -4.975, 0.011, 0.072 86.367, 0.194, 22.645, -38.8, 27.0s Refinement failed; continuing search without refined metrics. ID 986-284: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.841, -4.875, 0.015, 0.091 [refine-failed] ID 987-285: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.841, -4.875, 0.015, 0.079 75.362, 0.386, 17.242, -33.0, 26.9s ID 988-289: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.785, -4.976, 0.011, 0.060 87.928, 0.165, 23.471, -39.6, 17.5s ID 989-290: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.840, -4.900, 0.005, 0.090 81.481, 0.283, 20.156, -36.2, 19.8s ID 990-291: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.795, -4.794, 0.003, 0.079 85.967, 0.202, 22.436, -38.6, 20.7s ID 991-292: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.781, -4.977, 0.011, 0.068 88.379, 0.156, 23.713, -39.9, 15.8s ID 992-296: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.838, -4.546, 0.025, 0.094 86.072, 0.200, 22.491, -38.6, 17.7s Refinement failed; continuing search without refined metrics. ID 993-309: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.885, -4.913, 0.004, 0.092 [refine-failed] ID 994-310: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.776, -5.110, 0.015, 0.084 86.168, 0.198, 22.541, -38.7, 26.9s [best-energy-ok] ID 995-312: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.785, -5.109, 0.016, 0.080 87.066, 0.181, 23.014, -39.2, 14.7s Refinement failed; continuing search without refined metrics. ID 996-320: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.827, -4.757, 0.018, 0.037 [refine-failed] ID 997-325: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.787, -4.974, 0.011, 0.079 88.780, 0.148, 23.928, -40.1, 23.1s ID 998-326: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.780, -4.976, 0.011, 0.079 88.322, 0.157, 23.682, -39.8, 15.2s ID 999-328: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.783, -4.976, 0.011, 0.075 88.500, 0.154, 23.778, -39.9, 17.7s ID 1000-330: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.778, -5.110, 0.015, 0.066 88.575, 0.152, 23.818, -40.0, 10.4s ID 1001-339: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.689, -4.859, 0.003, 0.087 ID 1002-341: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.862, -4.842, 0.013, 0.067 79.876, 0.311, 19.369, -35.4, 33.0s ID 1003-343: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.782, -4.976, 0.011, 0.072 88.253, 0.159, 23.645, -39.8, 16.7s ID 1004-347: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.781, -5.109, 0.016, 0.054 100.000, -0.818, 51.089, -51.4, 12.6s ID 1005-348: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.841, -4.875, 0.015, 0.075 76.119, 0.374, 17.590, -33.4, 20.4s ID 1006-356: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.797, -4.764, 0.010, 0.080 89.500, 0.135, 24.318, -40.5, 17.9s ID 1007-358: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.779, -5.110, 0.016, 0.054 86.431, 0.193, 22.679, -38.8, 14.6s ID 1008-362: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.780, -4.977, 0.011, 0.070 87.858, 0.166, 23.434, -39.6, 17.8s Refinement failed; continuing search without refined metrics. ID 1009-363: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.855, -4.745, 0.006, 0.068 [refine-failed] ID 1010-365: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.785, -4.976, 0.011, 0.070 88.947, 0.145, 24.019, -40.2, 20.1s ID 1011-367: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.775, -4.766, 0.011, 0.078 88.684, 0.150, 23.877, -40.0, 14.6s ID 1012-375: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.781, -5.110, 0.016, 0.035 87.308, 0.176, 23.142, -39.3, 20.2s ID 1013-376: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.769, -4.860, 0.004, 0.097 87.827, 0.167, 23.418, -39.6, 6.1s ID 1014-380: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.846, -4.765, 0.006, 0.082 87.104, 0.180, 23.034, -39.2, 27.8s ID 1015-381: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.750, -4.770, 0.011, 0.081 85.866, 0.203, 22.384, -38.5, 22.6s ID 1016-387: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.775, -5.109, 0.015, 0.077 88.287, 0.158, 23.663, -39.8, 13.5s ID 1017-388: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.784, -4.976, 0.012, 0.076 87.817, 0.167, 23.412, -39.6, 19.8s ID 1018-390: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.841, -4.875, 0.015, 0.075 81.069, 0.290, 19.952, -36.0, 19.0s ID 1019-393: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.782, -5.109, 0.016, 0.094 88.100, 0.161, 23.563, -39.7, 15.2s ID 1020-394: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.780, -4.977, 0.011, 0.041 86.068, 0.200, 22.489, -38.6, 21.3s ID 1021-399: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.820, -4.689, 0.003, 0.080 84.947, 0.220, 21.907, -38.0, 9.0s ID 1022-403: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.785, -4.975, 0.011, 0.086 89.311, 0.138, 24.216, -40.4, 15.7s ID 1023-405: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.784, -4.976, 0.011, 0.078 85.957, 0.202, 22.431, -38.6, 24.1s ID 1024-406: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.688, -4.858, 0.003, 0.097 ID 1025-408: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.778, -5.110, 0.016, 0.041 87.692, 0.169, 23.346, -39.5, 15.6s ID 1026-413: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.782, -4.976, 0.011, 0.075 85.736, 0.206, 22.316, -38.4, 24.1s ID 1027-419: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.780, -5.110, 0.016, 0.071 86.628, 0.189, 22.783, -38.9, 21.1s ID 1028-427: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.784, -4.976, 0.011, 0.076 88.238, 0.159, 23.637, -39.8, 18.3s ID 1029-428: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.783, -4.975, 0.011, 0.071 86.324, 0.195, 22.623, -38.8, 24.9s ID 1030-433: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.841, -4.875, 0.015, 0.090 91.827, 0.089, 25.599, -41.7, 22.2s ID 1031-438: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.778, -5.110, 0.016, 0.044 89.162, 0.141, 24.135, -40.3, 10.3s ID 1032-441: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.782, -4.976, 0.011, 0.067 88.805, 0.148, 23.942, -40.1, 12.6s ID 1033-447: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.825, -4.824, 0.023, 0.092 79.348, 0.320, 19.114, -35.1, 27.8s Refinement failed; continuing search without refined metrics. ID 1034-459: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.827, -4.756, 0.017, 0.068 [refine-failed] ID 1035-462: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.785, -4.976, 0.011, 0.065 86.314, 0.195, 22.617, -38.8, 36.8s ID 1036-463: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.779, -5.109, 0.016, 0.077 86.920, 0.184, 22.936, -39.1, 18.2s ID 1037-470: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.783, -5.109, 0.016, 0.082 87.902, 0.165, 23.457, -39.6, 14.4s ID 1038-478: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.863, -4.890, 0.003, 0.065 86.193, 0.197, 22.554, -38.7, 11.2s ID 1039-481: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.783, -4.976, 0.011, 0.095 87.417, 0.174, 23.199, -39.3, 17.6s ID 1040-484: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.856, -4.745, 0.007, 0.072 78.444, 0.335, 18.681, -34.6, 37.0s ID 1041-486: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.779, -5.109, 0.015, 0.073 89.071, 0.143, 24.086, -40.2, 13.3s ID 1042-491: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.778, -5.110, 0.015, 0.072 88.181, 0.160, 23.607, -39.8, 10.5s ID 1043-498: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.784, -4.976, 0.011, 0.086 87.635, 0.170, 23.315, -39.5, 17.8s ID 1044-504: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.782, -4.976, 0.012, 0.084 88.077, 0.162, 23.551, -39.7, 18.6s Refinement failed; continuing search without refined metrics. ID 1045-511: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.870, -4.890, 0.003, 0.071 [refine-failed] ID 1046-512: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.783, -5.109, 0.016, 0.092 87.912, 0.165, 23.463, -39.6, 22.5s Refinement failed; continuing search without refined metrics. ID 1047-516: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.841, -4.875, 0.015, 0.047 [refine-failed] ID 1048-517: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.683, -4.808, 0.026, 0.080 ID 1049-521: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.892, -4.910, 0.002, 0.085 74.087, 0.407, 16.664, -32.4, 55.3s ID 1050-522: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.784, -4.976, 0.011, 0.076 88.209, 0.159, 23.622, -39.8, 17.9s ID 1051-524: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.784, -4.975, 0.011, 0.056 89.532, 0.134, 24.336, -40.5, 13.7s ID 1052-526: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.779, -5.109, 0.016, 0.075 88.335, 0.157, 23.689, -39.8, 13.6s ID 1053-530: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.758, -4.792, 0.019, 0.089 88.289, 0.158, 23.665, -39.8, 21.9s ID 1054-531: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.780, -5.110, 0.016, 0.064 87.049, 0.181, 23.005, -39.1, 19.0s ID 1055-536: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.862, -4.885, 0.003, 0.072 76.412, 0.369, 17.726, -33.6, 15.9s ID 1056-537: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.779, -5.109, 0.015, 0.067 88.246, 0.159, 23.642, -39.8, 11.9s ID 1057-540: * 24 24 8 Cm 5.86 2a 2a 2a 2a 4b 4b 4b 4b , vol=623.1 ų 0.781, -5.110, 0.016, 0.073 86.857, 0.185, 22.903, -39.0, 17.9s Metrics: Wr=86.1679, R2=0.1978, Chi2=22.5411, score=-38.6787, accepted=False, E=-5.1095, dE=0.0004 Final refinement results: Wr=86.1679, R2=0.1978, Chi2=22.5411 Best structure saved to 0518/cifs/Match_BaPPd_8.cif More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 44.2s 2) Structure inference: 19h 38m 37.5s Total: 19h 53m 21.7s No acceptance; return best result in spg=8 Best inferred-SG score observed: -27.2283