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ClHg2O_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaClHg2O
Crystal Systemmonoclinic
Input SG15
Solved SG9
R20.9988
Chi20.0394
Rwp/Wr3.328
Statusaccepted
Valid Structures468
Candidates29
Total Time6h 17m 07.0s
Search Details
Phase 1 SGs5
Phase 2 Pairs5
Refined Structures389
Refine Failures74
Reached maximum structure limit and Stop further generation.
Log Preview
ID 395-551: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.817, -2.138, 0.017, 0.071 84.724, 0.219, 25.514, -38.7, 7.6s ID 396-552: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.825, -1.974, 0.017, 0.070 84.065, 0.231, 25.118, -38.3, 42.7s ID 397-553: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.843, -2.203, 0.014, 0.107 82.398, 0.261, 24.132, -37.4, 27.1s ID 398-554: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.839, -2.056, 0.012, 0.074 84.344, 0.226, 25.285, -38.5, 7.4s ID 399-555: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.802, -2.072, 0.007, 0.073 85.322, 0.208, 25.875, -39.0, 6.9s ID 400-556: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.791, -2.153, 0.017, 0.091 82.278, 0.263, 24.062, -37.3, 24.5s ID 401-557: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.818, -1.964, 0.020, 0.073 86.622, 0.183, 26.669, -39.7, 48.9s ID 402-558: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.865, -2.023, 0.004, 0.086 77.226, 0.351, 21.197, -34.6, 7.8s Refinement failed; continuing search without refined metrics. ID 403-559: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.757, -1.929, 0.022, 0.073 [refine-failed] ID 404-560: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.855, -2.042, 0.018, 0.091 83.067, 0.249, 24.525, -37.8, 16.3s ID 405-561: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.868, -2.146, 0.008, 0.081 79.927, 0.305, 22.706, -36.1, 7.9s ID 406-562: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.856, -2.047, 0.007, 0.086 76.417, 0.364, 20.756, -34.2, 9.5s Refinement failed; continuing search without refined metrics. ID 407-563: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.767, -2.113, 0.018, 0.057 [refine-failed] ID 408-565: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.917, -2.132, 0.013, 0.089 66.444, 0.520, 15.691, -28.9, 18.5s ID 409-566: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.825, -2.160, 0.017, 0.049 82.750, 0.255, 24.339, -37.6, 4.9s ID 410-569: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.838, -1.907, 0.002, 0.073 83.985, 0.232, 25.070, -38.3, 6.9s ID 411-570: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.907, -2.181, 0.029, 0.073 68.688, 0.487, 16.769, -30.1, 6.5s Refinement failed; continuing search without refined metrics. ID 412-571: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.803, -2.025, 0.006, 0.066 [refine-failed] ID 413-572: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.847, -2.125, 0.022, 0.079 75.578, 0.378, 20.302, -33.7, 16.0s ID 414-573: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.802, -2.016, 0.015, 0.090 82.255, 0.264, 24.048, -37.3, 21.8s ID 415-574: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.756, -1.979, 0.019, 0.064 88.353, 0.150, 27.746, -40.7, 16.6s ID 416-576: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.835, -2.004, 0.017, 0.083 85.501, 0.204, 25.984, -39.1, 26.8s ID 417-579: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.891, -1.892, 0.004, 0.084 83.394, 0.243, 24.719, -37.9, 6.3s Refinement failed; continuing search without refined metrics. ID 418-580: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.755, -1.859, 0.019, 0.060 [refine-failed] Refinement failed; continuing search without refined metrics. ID 419-581: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.800, -2.076, 0.026, 0.085 [refine-failed] ID 420-582: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.777, -2.027, 0.015, 0.074 82.840, 0.253, 24.391, -37.6, 13.5s ID 421-584: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.787, -2.029, 0.006, 0.054 80.237, 0.299, 22.882, -36.2, 48.0s ID 422-585: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.781, -2.071, 0.018, 0.081 89.891, 0.121, 28.720, -41.5, 33.4s ID 423-586: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.870, -2.000, 0.020, 0.126 65.786, 0.529, 15.382, -28.6, 47.6s ID 424-588: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.875, -1.994, 0.024, 0.075 80.385, 0.297, 22.967, -36.3, 7.2s ID 425-590: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.846, -1.927, 0.019, 0.087 85.965, 0.196, 26.266, -39.3, 6.3s ID 426-592: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.835, -2.185, 0.012, 0.077 86.108, 0.193, 26.354, -39.4, 7.4s ID 427-593: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.877, -2.175, 0.027, 0.080 71.073, 0.450, 17.954, -31.3, 6.6s ID 428-595: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.848, -1.953, 0.022, 0.086 83.423, 0.243, 24.736, -38.0, 5.2s ID 429-596: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.843, -1.943, 0.018, 0.090 81.132, 0.284, 23.396, -36.7, 8.0s Refinement failed; continuing search without refined metrics. ID 430-597: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.821, -2.029, 0.029, 0.078 [refine-failed] ID 431-598: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.992, -2.260, 0.003, 0.077 3.329, 0.999, 0.039, 0.2, 22.4s ID 432-600: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.715, -2.055, 0.035, 0.066 85.732, 0.200, 26.124, -39.2, 8.6s ID 433-601: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.814, -1.830, 0.021, 0.082 82.884, 0.252, 24.417, -37.7, 28.5s ID 434-602: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.772, -2.118, 0.006, 0.092 87.002, 0.176, 26.904, -39.9, 5.1s ID 435-603: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.815, -1.948, 0.018, 0.077 87.809, 0.161, 27.405, -40.4, 29.9s ID 436-604: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.843, -1.968, 0.028, 0.085 79.944, 0.304, 22.716, -36.1, 6.2s ID 437-605: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.992, -2.259, 0.004, 0.059 3.333, 0.999, 0.039, 0.2, 14.4s ID 438-606: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.895, -2.001, 0.019, 0.087 80.608, 0.293, 23.095, -36.4, 5.2s Refinement failed; continuing search without refined metrics. ID 439-607: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.870, -2.001, 0.001, 0.057 [refine-failed] ID 440-608: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.874, -1.995, 0.005, 0.047 82.818, 0.254, 24.378, -37.6, 18.3s ID 441-609: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.868, -2.031, 0.018, 0.087 81.338, 0.280, 23.515, -36.8, 5.6s ID 442-610: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.809, -2.035, 0.017, 0.072 81.374, 0.279, 23.535, -36.8, 7.0s ID 443-611: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.873, -1.958, 0.013, 0.075 84.284, 0.227, 25.249, -38.4, 5.6s Refinement failed; continuing search without refined metrics. ID 444-614: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.795, -1.912, 0.019, 0.085 [refine-failed] ID 445-615: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.769, -2.116, 0.020, 0.084 78.010, 0.338, 21.630, -35.0, 15.8s ID 446-616: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.839, -2.003, 0.006, 0.082 76.607, 0.361, 20.859, -34.3, 7.7s ID 447-617: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.845, -2.205, 0.014, 0.083 83.019, 0.250, 24.497, -37.7, 25.6s ID 448-619: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.875, -2.164, 0.016, 0.082 81.726, 0.273, 23.739, -37.0, 9.9s ID 449-620: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.894, -1.948, 0.011, 0.079 84.366, 0.225, 25.298, -38.5, 6.2s Refinement failed; continuing search without refined metrics. ID 450-621: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.825, -1.944, 0.023, 0.068 [refine-failed] Refinement failed; continuing search without refined metrics. ID 451-623: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.764, -2.014, 0.018, 0.069 [refine-failed] ID 452-624: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.892, -1.927, 0.021, 0.088 81.293, 0.281, 23.489, -36.8, 16.4s ID 453-626: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.806, -2.189, 0.014, 0.081 82.646, 0.257, 24.277, -37.5, 10.4s ID 454-629: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.842, -2.052, 0.015, 0.078 79.157, 0.318, 22.271, -35.6, 42.8s ID 455-630: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.769, -2.162, 0.015, 0.069 84.601, 0.221, 25.439, -38.6, 10.7s ID 456-631: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.771, -1.987, 0.008, 0.074 87.393, 0.169, 27.146, -40.1, 5.1s ID 457-632: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.860, -1.980, 0.016, 0.053 80.892, 0.288, 23.258, -36.6, 8.5s ID 458-633: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.838, -2.191, 0.020, 0.082 85.447, 0.205, 25.951, -39.1, 5.4s ID 459-635: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.836, -2.079, 0.012, 0.072 74.074, 0.403, 19.502, -32.9, 21.0s ID 460-636: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.877, -2.188, 0.012, 0.076 82.946, 0.251, 24.454, -37.7, 41.3s ID 461-638: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.823, -1.989, 0.013, 0.093 82.602, 0.257, 24.251, -37.5, 33.7s ID 462-640: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.834, -2.005, 0.022, 0.089 77.483, 0.347, 21.338, -34.7, 7.7s ID 463-642: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.827, -2.048, 0.019, 0.070 83.724, 0.237, 24.915, -38.1, 4.2s ID 464-643: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.873, -2.146, 0.004, 0.084 80.673, 0.292, 23.132, -36.5, 6.2s ID 465-644: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.769, -2.034, 0.022, 0.089 81.296, 0.281, 23.491, -36.8, 30.1s ID 466-645: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.876, -2.132, 0.033, 0.070 82.501, 0.259, 24.192, -37.4, 15.9s ID 467-647: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.845, -2.178, 0.024, 0.073 77.928, 0.339, 21.584, -35.0, 6.4s Refinement failed; continuing search without refined metrics. ID 468-648: * 32 28 9 Cc 8.50 4a 4a 4a 4a 4a 4a 4a 4a , vol=707.0 ų 0.801, -2.007, 0.007, 0.072 [refine-failed] Metrics: Wr=3.3280, R2=0.9988, Chi2=0.0394, score=0.1591, accepted=True, E=-2.2581, dE=0.0018 Early stop: excellent solution found. Final refinement results: Wr=3.3280, R2=0.9988, Chi2=0.0394 Best structure saved to 0518/cifs/Match_ClHg2O_9.cif Accepted solution: spg=9, Wr=3.3280, R2=0.9988, Chi2=0.0394, score=0.1591, E=-2.2581, dE=0.0018, Good fit found early: spg=9, R2=0.9988, Chi2=0.0394, dE_global=0.0018. Stopping search after pair 1/5 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 34.7s 2) Structure inference: 6h 5m 32.3s Total: 6h 17m 07.0s Best solution: spg=9, Wr=3.3280, R2=0.9988, Chi2=0.0394, score=0.1591, E=-2.2581, dE=0.0018, Return best result in spg=9. Best inferred-SG score observed: 0.1591