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F11I2Sb2_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF11I2Sb2
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9981
Chi20.0306
Rwp/Wr4.1595
Statusaccepted
Valid Structures366
Candidates4
Total Time4h 52m 32.4s
Search Details
Phase 1 SGs3
Phase 2 Pairs4
Refined Structures226
Refine Failures56
Reached maximum structure limit and Stop further generation.
Log Preview
ID 292-451: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.703, -3.845, 0.003, 0.075 84.520, 0.234, 12.638, -36.0, 11.1s ID 293-453: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.751, -3.830, 0.008, 0.090 84.408, 0.236, 12.604, -35.9, 10.8s ID 294-454: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.929, -3.879, 0.006, 0.080 13.559, 0.980, 0.325, -4.0, 17.2s ID 295-455: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.811, -3.848, 0.001, 0.082 73.581, 0.420, 9.578, -30.7, 8.3s ID 296-459: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.700, -3.861, 0.007, 0.083 ID 297-462: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.928, -3.830, 0.003, 0.071 23.199, 0.942, 0.952, -8.1, 20.1s ID 298-464: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.818, -3.891, 0.001, 0.059 69.809, 0.478, 8.622, -28.9, 26.2s ID 299-469: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.954, -3.871, 0.000, 0.076 6.451, 0.996, 0.074, -1.1, 13.5s ID 300-471: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.730, -3.933, 0.007, 0.044 81.138, 0.294, 11.647, -34.3, 13.2s ID 301-472: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.808, -3.839, 0.003, 0.162 72.330, 0.439, 9.255, -30.1, 8.6s ID 302-473: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.623, -3.827, 0.013, 0.078 ID 303-475: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.558, -3.652, 0.021, 0.094 ID 304-476: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.781, -3.894, 0.009, 0.091 79.981, 0.314, 11.317, -33.8, 48.1s ID 305-477: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.724, -3.930, 0.006, 0.056 82.475, 0.271, 12.034, -35.0, 35.9s ID 306-478: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.609, -3.850, 0.005, 0.070 ID 307-479: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.857, -3.834, 0.007, 0.079 64.563, 0.553, 7.374, -26.5, 7.5s ID 308-480: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.736, -4.005, 0.009, 0.112 82.016, 0.279, 11.900, -34.8, 43.8s ID 309-481: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.764, -3.930, 0.008, 0.091 78.144, 0.346, 10.803, -32.9, 10.9s ID 310-482: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.930, -3.896, 0.001, 0.167 4.081, 0.998, 0.029, -0.1, 39.6s ID 311-485: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.680, -3.907, 0.006, 0.077 ID 312-487: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.876, -3.861, 0.002, 0.056 73.209, 0.426, 9.482, -30.5, 27.1s ID 313-489: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.784, -3.874, 0.012, 0.076 76.897, 0.366, 10.461, -32.3, 13.5s ID 314-491: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.626, -3.893, 0.012, 0.094 ID 315-492: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.636, -3.878, 0.014, 0.083 ID 316-495: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.504, -3.874, 0.017, 0.084 ID 317-498: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.710, -3.600, 0.004, 0.071 85.217, 0.222, 12.847, -36.3, 13.6s ID 318-499: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.930, -3.862, 0.002, 0.099 10.418, 0.988, 0.192, -2.7, 15.4s ID 319-500: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.714, -3.775, 0.001, 0.068 88.514, 0.160, 13.861, -37.9, 53.8s ID 320-502: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.925, -4.080, 0.005, 0.078 66.497, 0.526, 7.823, -27.4, 7.1s ID 321-504: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.708, -3.843, 0.005, 0.082 86.801, 0.193, 13.329, -37.1, 17.9s ID 322-505: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.704, -3.885, 0.006, 0.078 78.664, 0.337, 10.947, -33.1, 20.7s Refinement failed; continuing search without refined metrics. ID 323-507: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.796, -3.778, 0.002, 0.069 [refine-failed] ID 324-509: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.733, -3.887, 0.004, 0.067 88.828, 0.154, 13.959, -38.1, 40.2s ID 325-510: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.761, -3.935, 0.006, 0.058 84.797, 0.229, 12.721, -36.1, 22.2s ID 326-511: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.834, -3.822, 0.007, 0.060 64.183, 0.559, 7.288, -26.3, 47.1s ID 327-512: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.847, -4.071, 0.010, 0.085 80.824, 0.300, 11.557, -34.2, 4.7s ID 328-513: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.828, -3.641, 0.004, 0.055 78.783, 0.335, 10.980, -33.2, 6.5s ID 329-514: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.872, -4.072, 0.003, 0.091 77.723, 0.353, 10.687, -32.7, 8.0s ID 330-516: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.778, -3.909, 0.010, 0.069 75.634, 0.387, 10.120, -31.7, 35.4s ID 331-517: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.827, -3.846, 0.004, 0.083 71.394, 0.454, 9.017, -29.7, 16.5s ID 332-518: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.833, -3.902, 0.003, 0.049 71.328, 0.455, 9.001, -29.6, 8.2s Refinement failed; continuing search without refined metrics. ID 333-519: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.914, -3.883, 0.008, 0.069 [refine-failed] Refinement failed; continuing search without refined metrics. ID 334-522: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.889, -3.918, 0.003, 0.071 [refine-failed] ID 335-525: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.765, -3.826, 0.005, 0.098 83.701, 0.249, 12.394, -35.6, 27.1s ID 336-526: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.718, -3.898, 0.003, 0.115 85.415, 0.218, 12.907, -36.4, 17.8s ID 337-527: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.614, -3.756, 0.012, 0.094 Refinement failed; continuing search without refined metrics. ID 338-528: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.907, -3.698, 0.003, 0.080 [refine-failed] Refinement failed; continuing search without refined metrics. ID 339-530: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.763, -3.868, 0.006, 0.078 [refine-failed] ID 340-532: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.678, -3.920, 0.005, 0.078 ID 341-533: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.645, -3.820, 0.012, 0.095 ID 342-535: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.800, -3.813, 0.006, 0.089 77.143, 0.362, 10.528, -32.4, 21.5s ID 343-537: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.766, -3.753, 0.013, 0.082 85.651, 0.214, 12.978, -36.5, 18.5s ID 344-539: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.629, -3.871, 0.004, 0.092 Refinement failed; continuing search without refined metrics. ID 345-540: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.758, -3.804, 0.006, 0.070 [refine-failed] ID 346-543: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.790, -3.917, 0.013, 0.092 70.860, 0.462, 8.883, -29.4, 26.6s ID 347-545: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.722, -3.924, 0.009, 0.099 80.760, 0.301, 11.539, -34.2, 19.8s ID 348-546: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.821, -3.879, 0.006, 0.072 73.633, 0.419, 9.592, -30.7, 49.0s ID 349-547: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.758, -3.885, 0.008, 0.060 83.716, 0.249, 12.398, -35.6, 7.4s ID 350-548: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.707, -3.654, 0.004, 0.066 84.251, 0.239, 12.557, -35.9, 13.2s ID 351-549: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.915, -3.939, 0.015, 0.086 71.662, 0.450, 9.085, -29.8, 7.1s ID 352-550: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.802, -3.897, 0.010, 0.094 80.875, 0.299, 11.571, -34.2, 48.5s ID 353-551: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.805, -3.831, 0.007, 0.079 75.414, 0.390, 10.062, -31.6, 12.6s ID 354-553: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.857, -3.636, 0.003, 0.073 51.422, 0.717, 4.678, -20.4, 10.9s ID 355-556: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.698, -3.818, 0.007, 0.073 Refinement failed; continuing search without refined metrics. ID 356-557: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.851, -3.845, 0.016, 0.073 [refine-failed] Refinement failed; continuing search without refined metrics. ID 357-559: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.790, -3.867, 0.003, 0.083 [refine-failed] ID 358-560: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.835, -3.914, 0.011, 0.071 73.446, 0.422, 9.543, -30.7, 51.5s ID 359-561: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.791, -3.869, 0.001, 0.088 83.264, 0.257, 12.265, -35.4, 7.8s ID 360-563: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.617, -3.852, 0.007, 0.066 ID 361-564: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.739, -3.818, 0.007, 0.096 80.118, 0.312, 11.356, -33.9, 13.4s ID 362-565: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.811, -3.911, 0.002, 0.087 74.118, 0.411, 9.719, -31.0, 10.6s ID 363-566: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.695, -3.853, 0.013, 0.087 ID 364-567: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.926, -3.897, 0.001, 0.098 8.464, 0.992, 0.127, -1.9, 13.3s ID 365-568: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.880, -3.928, 0.009, 0.201 71.701, 0.449, 9.095, -29.8, 6.6s Refinement failed; continuing search without refined metrics. ID 366-569: * 30 26 5 C2 3.70 4c 4c 4c 4c 4c 2b 4c 4c , vol=633.1 ų 0.838, -3.849, 0.001, 0.086 [refine-failed] Metrics: Wr=4.1595, R2=0.9981, Chi2=0.0306, score=-0.1727, accepted=True, E=-3.9281, dE=0.1514 Early stop: excellent solution found. Final refinement results: Wr=4.1595, R2=0.9981, Chi2=0.0306 Best structure saved to 0518/cifs/Match_F11I2Sb2_5.cif Accepted solution: spg=5, Wr=4.1595, R2=0.9981, Chi2=0.0306, score=-0.1727, E=-3.9281, dE=0.1514, Good fit found for spg=5, but skipping quality-based early stop because dE_global=0.1514 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (366/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 17.1s 2) Structure inference: 4h 48m 15.3s Total: 4h 52m 32.4s Best solution: spg=5, Wr=4.1595, R2=0.9981, Chi2=0.0306, score=-0.1727, E=-3.9281, dE=0.1514, Return best result in spg=5. Best inferred-SG score observed: -0.1727