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RbTe6_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaRbTe6
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9982
Chi20.0324
Rwp/Wr3.9995
Statusaccepted
Valid Structures254
Candidates3
Total Time4h 5m 56.3s
Search Details
Phase 1 SGs5
Phase 2 Pairs2
Refined Structures132
Refine Failures115
Reached maximum structure limit and Stop further generation.
Log Preview
ID 197-238: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.806, -3.029, 0.007, 0.091 88.587, 0.140, 15.872, -38.4, 23.8s ID 198-239: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.939, -3.100, 0.002, 0.074 66.222, 0.519, 8.869, -27.5, 22.1s Refinement failed; continuing search without refined metrics. ID 199-240: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.834, -3.057, 0.006, 0.069 [refine-failed] ID 200-241: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.906, -3.062, 0.001, 0.068 73.207, 0.413, 10.839, -30.8, 31.4s Refinement failed; continuing search without refined metrics. ID 201-242: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.742, -3.058, 0.004, 0.077 [refine-failed] ID 202-243: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.947, -3.080, 0.003, 0.087 70.976, 0.448, 10.188, -29.8, 52.2s Refinement failed; continuing search without refined metrics. ID 203-244: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.799, -2.984, 0.009, 0.080 [refine-failed] Refinement failed; continuing search without refined metrics. ID 204-245: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.900, -3.058, 0.003, 0.096 [refine-failed] Refinement failed; continuing search without refined metrics. ID 205-246: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.860, -3.038, 0.004, 0.096 [refine-failed] Refinement failed; continuing search without refined metrics. ID 206-247: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.898, -3.074, 0.003, 0.053 [refine-failed] ID 207-248: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.933, -3.079, 0.003, 0.085 69.262, 0.474, 9.702, -28.9, 24.7s ID 208-249: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.855, -3.086, 0.003, 0.077 81.681, 0.269, 13.493, -35.0, 30.3s ID 209-250: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.877, -3.031, 0.004, 0.068 84.683, 0.214, 14.504, -36.5, 30.3s Refinement failed; continuing search without refined metrics. ID 210-251: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.954, -3.095, 0.001, 0.064 [refine-failed] Refinement failed; continuing search without refined metrics. ID 211-253: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.899, -3.080, 0.004, 0.064 [refine-failed] ID 212-254: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.942, -3.048, 0.002, 0.091 69.250, 0.474, 9.699, -28.9, 37.7s Refinement failed; continuing search without refined metrics. ID 213-255: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.811, -3.052, 0.005, 0.075 [refine-failed] Refinement failed; continuing search without refined metrics. ID 214-256: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.786, -3.037, 0.004, 0.076 [refine-failed] Refinement failed; continuing search without refined metrics. ID 215-257: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.908, -3.054, 0.003, 0.073 [refine-failed] ID 216-258: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.905, -3.068, 0.003, 0.052 72.816, 0.419, 10.723, -30.6, 31.7s ID 217-259: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.897, -2.987, 0.003, 0.079 77.907, 0.335, 12.275, -33.1, 10.4s Refinement failed; continuing search without refined metrics. ID 218-260: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.883, -3.017, 0.006, 0.082 [refine-failed] Refinement failed; continuing search without refined metrics. ID 219-261: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.869, -3.069, 0.003, 0.074 [refine-failed] ID 220-262: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.822, -3.023, 0.004, 0.087 89.234, 0.127, 16.104, -38.7, 51.2s Refinement failed; continuing search without refined metrics. ID 221-263: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.747, -3.056, 0.008, 0.095 [refine-failed] Refinement failed; continuing search without refined metrics. ID 222-264: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.921, -2.985, 0.007, 0.067 [refine-failed] Refinement failed; continuing search without refined metrics. ID 223-265: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.893, -3.047, 0.004, 0.086 [refine-failed] Refinement failed; continuing search without refined metrics. ID 224-266: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.839, -3.029, 0.005, 0.081 [refine-failed] Refinement failed; continuing search without refined metrics. ID 225-267: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.903, -3.068, 0.000, 0.058 [refine-failed] Refinement failed; continuing search without refined metrics. ID 226-268: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.900, -2.998, 0.009, 0.076 [refine-failed] ID 227-269: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.961, -3.106, 0.000, 0.085 13.261, 0.981, 0.356, -3.9, 37.4s ID 228-270: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.869, -3.029, 0.006, 0.092 74.441, 0.393, 11.207, -31.4, 37.3s ID 229-271: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.724, -3.017, 0.005, 0.087 87.051, 0.170, 15.326, -37.6, 9.1s ID 230-273: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.932, -3.094, 0.003, 0.073 65.886, 0.524, 8.779, -27.3, 17.6s ID 231-274: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.962, -3.098, 0.002, 0.087 55.706, 0.660, 6.276, -22.5, 38.4s ID 232-275: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.718, -3.043, 0.004, 0.064 81.425, 0.273, 13.409, -34.8, 8.7s Refinement failed; continuing search without refined metrics. ID 233-276: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.818, -3.008, 0.006, 0.060 [refine-failed] Refinement failed; continuing search without refined metrics. ID 234-277: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.752, -3.040, 0.008, 0.099 [refine-failed] Refinement failed; continuing search without refined metrics. ID 235-278: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.825, -3.080, 0.002, 0.093 [refine-failed] ID 236-279: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.915, -3.096, 0.004, 0.218 71.845, 0.434, 10.439, -30.2, 29.3s Refinement failed; continuing search without refined metrics. ID 237-280: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.915, -3.080, 0.003, 0.076 [refine-failed] Refinement failed; continuing search without refined metrics. ID 238-281: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.780, -3.050, 0.002, 0.058 [refine-failed] ID 239-282: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.933, -3.084, 0.001, 0.074 82.541, 0.253, 13.779, -35.4, 42.1s Refinement failed; continuing search without refined metrics. ID 240-283: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.896, -3.051, 0.002, 0.092 [refine-failed] ID 241-284: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.896, -3.023, 0.001, 0.068 80.393, 0.292, 13.071, -34.3, 25.5s Refinement failed; continuing search without refined metrics. ID 242-285: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.850, -3.028, 0.007, 0.095 [refine-failed] ID 243-287: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.946, -3.063, 0.004, 0.073 66.023, 0.522, 8.816, -27.4, 26.4s ID 244-288: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.913, -3.027, 0.006, 0.129 81.969, 0.264, 13.589, -35.1, 47.6s ID 245-289: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.831, -3.059, 0.003, 0.086 89.879, 0.115, 16.338, -39.0, 19.8s ID 246-290: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.904, -3.092, 0.001, 0.083 73.371, 0.410, 10.887, -30.9, 43.5s ID 247-291: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.774, -3.031, 0.005, 0.093 88.250, 0.147, 15.751, -38.2, 19.3s ID 248-292: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.928, -3.076, 0.004, 0.072 80.559, 0.289, 13.125, -34.4, 9.6s ID 249-293: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.934, -3.041, 0.003, 0.074 63.188, 0.562, 8.075, -26.0, 22.7s Refinement failed; continuing search without refined metrics. ID 250-294: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.955, -3.075, 0.001, 0.082 [refine-failed] ID 251-295: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.901, -3.036, 0.007, 0.078 81.265, 0.276, 13.356, -34.8, 16.5s ID 252-297: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.896, -3.090, 0.000, 0.060 70.334, 0.458, 10.005, -29.4, 59.4s ID 253-298: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.851, -3.069, 0.002, 0.083 71.743, 0.436, 10.410, -30.1, 26.4s ID 254-300: * 28 14 15 C2/c 5.29 4e 8f 8f 8f , vol=1067.8 ų 0.924, -3.072, 0.003, 0.095 73.558, 0.407, 10.943, -31.0, 11.8s Metrics: Wr=3.9995, R2=0.9982, Chi2=0.0324, score=-0.1089, accepted=True, E=-3.1083, dE=0.0026 Early stop: excellent solution found. Final refinement results: Wr=3.9995, R2=0.9982, Chi2=0.0324 Best structure saved to 0518/cifs/Match_RbTe6_15.cif Accepted solution: spg=15, Wr=3.9995, R2=0.9982, Chi2=0.0324, score=-0.1089, E=-3.1083, dE=0.0026, Good fit found early: spg=15, R2=0.9982, Chi2=0.0324, dE_global=0.0026. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 36.1s 2) Structure inference: 3h 56m 20.2s Total: 4h 5m 56.3s Best solution: spg=15, Wr=3.9995, R2=0.9982, Chi2=0.0324, score=-0.1089, E=-3.1083, dE=0.0026, Return best result in spg=15. Best inferred-SG score observed: -0.1089