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Se3Ta_11
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSe3Ta
Crystal Systemmonoclinic
Input SG11
Solved SG4
R20.9981
Chi20.0261
Rwp/Wr4.1875
Statusaccepted
Valid Structures394
Candidates9
Total Time4h 49m 24.1s
Search Details
Phase 1 SGs5
Phase 2 Pairs4
Refined Structures288
Refine Failures56
Reached maximum structure limit and Stop further generation.
Log Preview
ID 318-484: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.800, -6.130, 0.008, 0.075 87.200, 0.189, 11.314, -36.9, 52.1s ID 319-485: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.848, -6.198, 0.005, 0.063 68.974, 0.493, 7.079, -28.3, 34.8s ID 320-486: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.820, -6.013, 0.017, 0.092 64.845, 0.552, 6.257, -26.4, 7.8s ID 321-487: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.834, -6.023, 0.002, 0.085 74.551, 0.407, 8.270, -30.9, 28.0s ID 322-491: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.746, -5.855, 0.011, 0.077 67.802, 0.510, 6.840, -27.7, 38.2s ID 323-492: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.880, -6.073, 0.009, 0.071 65.966, 0.536, 6.475, -26.9, 13.7s ID 324-493: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.851, -6.016, 0.010, 0.080 61.249, 0.600, 5.582, -24.7, 32.1s ID 325-494: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.866, -6.068, 0.013, 0.071 63.498, 0.570, 5.999, -25.7, 7.2s ID 326-496: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.870, -6.056, 0.017, 0.093 69.464, 0.485, 7.180, -28.5, 38.7s Refinement failed; continuing search without refined metrics. ID 327-497: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.753, -6.093, 0.028, 0.075 [refine-failed] ID 328-499: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.757, -6.105, 0.009, 0.082 76.900, 0.369, 8.799, -32.0, 33.5s ID 329-500: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.849, -5.998, 0.016, 0.085 62.868, 0.578, 5.881, -25.5, 26.5s ID 330-501: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.766, -6.132, 0.011, 0.066 89.061, 0.154, 11.802, -37.8, 8.4s ID 331-503: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.871, -6.129, 0.016, 0.089 71.664, 0.452, 7.642, -29.5, 48.3s ID 332-505: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.894, -5.972, 0.013, 0.073 60.864, 0.605, 5.512, -24.5, 12.9s ID 333-507: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.680, -5.994, 0.021, 0.077 Refinement failed; continuing search without refined metrics. ID 334-508: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.842, -6.078, 0.014, 0.071 [refine-failed] ID 335-509: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.867, -6.131, 0.006, 0.077 64.190, 0.561, 6.131, -26.1, 45.0s ID 336-510: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.844, -6.128, 0.006, 0.060 64.075, 0.562, 6.109, -26.0, 28.9s ID 337-511: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.629, -6.077, 0.017, 0.071 ID 338-512: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.749, -6.099, 0.013, 0.078 91.182, 0.113, 12.371, -38.8, 13.5s ID 339-515: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.670, -6.008, 0.011, 0.087 ID 340-517: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.853, -6.126, 0.001, 0.085 81.559, 0.291, 9.898, -34.2, 25.9s ID 341-518: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.704, -6.119, 0.012, 0.086 84.577, 0.237, 10.644, -35.6, 23.2s ID 342-519: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.662, -6.045, 0.006, 0.095 ID 343-523: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.902, -6.072, 0.006, 0.074 59.029, 0.628, 5.184, -23.7, 20.9s ID 344-524: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.870, -6.081, 0.017, 0.067 64.939, 0.550, 6.275, -26.4, 12.6s ID 345-527: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.762, -6.051, 0.017, 0.084 83.551, 0.255, 10.387, -35.1, 37.0s ID 346-528: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.878, -5.987, 0.011, 0.082 61.678, 0.594, 5.660, -24.9, 10.7s ID 347-532: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.780, -6.008, 0.008, 0.065 82.962, 0.266, 10.241, -34.8, 31.3s ID 348-533: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.612, -6.088, 0.013, 0.091 ID 349-534: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.753, -6.099, 0.020, 0.077 87.023, 0.192, 11.268, -36.8, 17.7s ID 350-535: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.892, -6.218, 0.005, 0.088 51.991, 0.712, 4.022, -20.5, 10.0s ID 351-536: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.899, -6.047, 0.006, 0.079 67.987, 0.507, 6.877, -27.8, 12.0s ID 352-537: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.827, -6.052, 0.015, 0.076 69.303, 0.488, 7.146, -28.4, 36.5s ID 353-538: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.883, -5.908, 0.015, 0.047 70.335, 0.472, 7.361, -28.9, 13.3s Refinement failed; continuing search without refined metrics. ID 354-539: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.804, -6.001, 0.026, 0.097 [refine-failed] ID 355-540: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.739, -5.997, 0.018, 0.088 81.977, 0.283, 9.999, -34.4, 37.1s ID 356-541: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.780, -6.050, 0.010, 0.079 64.137, 0.561, 6.121, -26.0, 31.2s ID 357-542: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.838, -5.989, 0.009, 0.075 60.305, 0.612, 5.411, -24.3, 11.5s ID 358-543: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.874, -5.938, 0.015, 0.094 61.861, 0.592, 5.694, -25.0, 18.9s ID 359-544: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.744, -6.190, 0.007, 0.090 72.171, 0.444, 7.750, -29.8, 21.6s ID 360-546: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.792, -6.007, 0.016, 0.071 77.037, 0.367, 8.831, -32.0, 38.4s ID 361-547: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.693, -6.063, 0.016, 0.049 ID 362-548: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.795, -5.985, 0.022, 0.085 86.045, 0.210, 11.016, -36.3, 16.1s ID 363-549: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.836, -6.104, 0.013, 0.072 66.686, 0.526, 6.617, -27.2, 20.0s ID 364-550: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.909, -6.145, 0.010, 0.089 65.051, 0.549, 6.296, -26.5, 15.6s Refinement failed; continuing search without refined metrics. ID 365-551: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.797, -5.912, 0.034, 0.084 [refine-failed] ID 366-553: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.712, -6.110, 0.005, 0.096 85.725, 0.216, 10.934, -36.2, 16.9s ID 367-554: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.757, -6.078, 0.024, 0.084 65.416, 0.544, 6.367, -26.6, 14.2s ID 368-556: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.779, -6.052, 0.008, 0.070 66.976, 0.522, 6.674, -27.3, 29.8s ID 369-558: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.695, -6.039, 0.004, 0.074 ID 370-562: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.759, -6.017, 0.007, 0.085 88.809, 0.159, 11.735, -37.6, 7.3s ID 371-564: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.643, -6.127, 0.025, 0.079 ID 372-565: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.793, -6.214, 0.008, 0.074 88.096, 0.172, 11.548, -37.3, 11.0s ID 373-566: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.803, -6.051, 0.017, 0.095 76.437, 0.377, 8.693, -31.7, 33.7s ID 374-567: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.836, -6.147, 0.010, 0.071 68.309, 0.502, 6.943, -28.0, 40.8s Refinement failed; continuing search without refined metrics. ID 375-569: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.885, -6.109, 0.021, 0.066 [refine-failed] ID 376-570: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.836, -6.127, 0.005, 0.073 75.996, 0.384, 8.593, -31.5, 15.5s ID 377-572: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.825, -5.848, 0.014, 0.080 63.392, 0.571, 5.979, -25.7, 20.5s ID 378-573: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.748, -6.075, 0.009, 0.082 90.277, 0.131, 12.126, -38.3, 40.2s ID 379-574: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.834, -6.107, 0.015, 0.071 64.334, 0.559, 6.158, -26.1, 11.3s ID 380-575: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.788, -6.182, 0.009, 0.075 66.243, 0.532, 6.529, -27.0, 24.8s ID 381-576: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.911, -6.142, 0.009, 0.094 56.437, 0.660, 4.739, -22.5, 22.8s Refinement failed; continuing search without refined metrics. ID 382-578: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.798, -6.160, 0.008, 0.082 [refine-failed] ID 383-579: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.892, -6.125, 0.017, 0.074 64.877, 0.551, 6.263, -26.4, 23.3s ID 384-580: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.797, -6.129, 0.019, 0.099 67.126, 0.519, 6.704, -27.4, 18.8s ID 385-581: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.989, -6.241, 0.004, 0.072 4.246, 0.998, 0.027, -0.2, 19.0s ID 386-583: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.674, -5.891, 0.021, 0.090 ID 387-588: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.948, -6.170, 0.003, 0.086 50.669, 0.726, 3.820, -19.9, 10.2s Refinement failed; continuing search without refined metrics. ID 388-590: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.778, -6.043, 0.011, 0.092 [refine-failed] ID 389-591: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.762, -6.126, 0.018, 0.095 90.338, 0.130, 12.143, -38.4, 22.9s ID 390-593: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.783, -6.121, 0.004, 0.072 82.529, 0.274, 10.134, -34.6, 16.1s ID 391-595: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.895, -6.144, 0.012, 0.065 68.176, 0.504, 6.916, -27.9, 14.7s ID 392-597: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.746, -5.961, 0.012, 0.063 82.003, 0.283, 10.006, -34.4, 18.0s Refinement failed; continuing search without refined metrics. ID 393-598: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.815, -5.940, 0.020, 0.095 [refine-failed] ID 394-599: * 16 28 4 P21 7.39 2a 2a 2a 2a 2a 2a 2a 2a , vol=375.8 ų 0.838, -6.021, 0.016, 0.087 62.951, 0.577, 5.896, -25.5, 31.8s Metrics: Wr=4.1875, R2=0.9981, Chi2=0.0261, score=-0.1830, accepted=True, E=-6.1745, dE=0.0666 Early stop: excellent solution found. Final refinement results: Wr=4.1875, R2=0.9981, Chi2=0.0261 Best structure saved to 0518/cifs/Match_Se3Ta_4.cif Accepted solution: spg=4, Wr=4.1875, R2=0.9981, Chi2=0.0261, score=-0.1830, E=-6.1745, dE=0.0666, Good fit found early: spg=4, R2=0.9981, Chi2=0.0261, dE_global=0.0666. Stopping search after pair 1/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 23.2s 2) Structure inference: 4h 35m 00.9s Total: 4h 49m 24.1s Best solution: spg=4, Wr=4.1875, R2=0.9981, Chi2=0.0261, score=-0.1830, E=-6.1745, dE=0.0666, Return best result in spg=4. Best inferred-SG score observed: -0.1830