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Cr2LiS4_10
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCr2LiS4
Crystal Systemmonoclinic
Input SG10
Solved SG5
R20.9982
Chi20.0196
Rwp/Wr4.2145
Statusaccepted
Valid Structures51
Candidates915
Total Time29m 56.2s
Search Details
Phase 1 SGs118
Phase 2 Pairs608
Refined Structures15
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
581 2 58 934.1 0.0572 701 14 2.275 2.142 35.538 12.268 582 2 58 934.1 0.0572 701 14 2.275 35.538 2.142 12.268 583 1 58 737.2 0.1656 220 25 2.280 15.758 7.025 6.659 584 1 58 737.2 0.1656 220 25 2.280 7.025 15.758 6.659 585 2 58 934.1 0.0383 811 17 2.282 12.268 35.538 2.142 586 2 58 934.1 0.0383 811 17 2.282 35.538 12.268 2.142 587 1 46 943.4 0.1057 342 19 2.357 5.331 7.212 24.536 588 1 46 943.4 0.1054 292 23 2.383 7.212 24.536 5.331 589 1 46 943.4 0.1140 330 19 2.386 7.212 5.331 24.536 590 1 46 943.4 0.1054 308 23 2.448 5.331 24.536 7.212 591 2 58 862.8 0.0704 461 24 2.487 19.734 6.774 6.454 592 2 58 862.8 0.0704 461 24 2.487 6.774 19.734 6.454 593 15 12 608.2 0.0823 1022 14 2.563 4.616 21.479 6.655 67.170 594 6 62 470.5 0.0875 638 29 2.581 12.520 5.341 7.036 595 2 58 943.4 0.1054 348 23 2.602 7.212 5.331 24.536 596 2 58 943.4 0.1054 348 23 2.602 5.331 7.212 24.536 597 5 5 608.2 0.0823 1140 14 2.707 4.616 21.479 6.655 67.170 598 2 58 908.2 0.1367 355 23 2.861 10.628 7.146 11.957 599 2 58 908.2 0.1367 355 23 2.861 7.146 10.628 11.957 600 2 58 908.2 0.1367 366 23 2.904 11.957 7.146 10.628 601 2 58 908.2 0.1367 366 23 2.904 7.146 11.957 10.628 602 6 62 430.7 0.1509 574 30 2.962 5.920 5.930 12.268 603 2 58 908.2 0.1367 399 23 3.033 11.957 10.628 7.146 604 2 58 908.2 0.1367 399 23 3.033 10.628 11.957 7.146 605 2 58 943.4 0.1054 535 23 3.226 5.331 24.536 7.212 606 2 58 943.4 0.1054 535 23 3.226 24.536 5.331 7.212 607 2 58 943.4 0.1054 557 23 3.291 7.212 24.536 5.331 608 2 58 943.4 0.1054 557 23 3.291 24.536 7.212 5.331 [Pair 1/608] vol=248.3 ų, spg=5, dims= 13.654 3.429 5.903 63.960: 2 WP choices. WP #1: spg=5, count=2, dof=10, n_wps=4, wyckoff=[['4c'], ['2b'], ['4c', '4c']] ID 1-1: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.001, 0.086 4.215, 0.998, 0.020, -0.2, 13.9s [best-energy-ok] ID 2-2: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.587, -5.966, 0.017, 0.080 ID 3-3: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.335, -5.921, 0.025, 0.058 ID 4-4: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.640, -5.907, 0.036, 0.068 ID 5-5: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.650, -6.002, 0.011, 0.073 ID 6-8: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.001, 0.082 10.995, 0.987, 0.133, -2.9, 6.1s ID 7-9: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.589, -5.966, 0.017, 0.071 ID 8-10: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.640, -5.909, 0.035, 0.046 ID 9-11: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.607, -5.924, 0.013, 0.064 ID 10-12: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.696, -5.868, 0.027, 0.075 ID 11-15: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.794, -5.742, 0.021, 0.094 57.269, 0.659, 3.617, -22.6, 4.2s ID 12-16: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.616, -5.923, 0.017, 0.086 ID 13-17: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.431, -5.912, 0.030, 0.090 ID 14-18: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.639, -5.993, 0.011, 0.196 ID 15-19: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.699, -5.866, 0.025, 0.090 ID 16-20: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.654, -6.002, 0.005, 0.087 Refinement failed; continuing search without refined metrics. ID 17-21: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.973, -6.186, 0.001, 0.086 [refine-failed] ID 18-22: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.003, 0.073 4.231, 0.998, 0.020, -0.2, 14.3s ID 19-23: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.680, -5.867, 0.029, 0.073 ID 20-24: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.002, 0.081 8.361, 0.993, 0.077, -1.9, 6.0s ID 21-28: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.002, 0.095 8.373, 0.993, 0.077, -1.9, 5.6s ID 22-30: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.560, -5.919, 0.013, 0.094 ID 23-31: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.585, -5.975, 0.017, 0.061 ID 24-32: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.814, -6.020, 0.011, 0.093 53.231, 0.706, 3.125, -20.9, 24.1s ID 25-33: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.375, -5.528, 0.013, 0.071 ID 26-35: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.602, -4.790, 0.012, 0.041 ID 27-37: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.581, -5.974, 0.018, 0.069 ID 28-38: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.587, -5.966, 0.017, 0.062 ID 29-39: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.587, -5.974, 0.017, 0.094 ID 30-40: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.642, -6.001, 0.006, 0.073 ID 31-42: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.811, -5.796, 0.017, 0.095 59.432, 0.633, 3.896, -23.6, 6.6s ID 32-44: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.445, -5.914, 0.030, 0.091 ID 33-46: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.642, -5.999, 0.008, 0.089 ID 34-47: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.802, -5.826, 0.012, 0.071 56.124, 0.673, 3.474, -22.1, 2.9s ID 35-48: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.329, -5.908, 0.026, 0.080 ID 36-49: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.532, -5.914, 0.019, 0.096 Refinement failed; continuing search without refined metrics. ID 37-50: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.973, -6.186, 0.001, 0.087 [refine-failed] ID 38-51: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.601, -5.752, 0.030, 0.082 ID 39-52: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.793, -5.742, 0.021, 0.098 57.845, 0.653, 3.690, -22.9, 12.6s ID 40-53: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.334, -5.921, 0.027, 0.063 ID 41-54: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.820, -6.021, 0.001, 0.087 59.920, 0.627, 3.960, -23.8, 8.7s ID 42-55: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.639, -5.908, 0.037, 0.049 ID 43-57: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.001, 0.064 4.306, 0.998, 0.020, -0.2, 5.9s ID 44-58: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.974, -6.186, 0.002, 0.097 9.650, 0.990, 0.103, -2.4, 6.3s ID 45-59: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.697, -5.867, 0.027, 0.086 ID 46-60: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.620, -5.744, 0.030, 0.078 ID 47-61: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.794, -5.741, 0.019, 0.069 57.882, 0.652, 3.695, -22.9, 3.7s ID 48-62: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.641, -5.907, 0.037, 0.079 ID 49-63: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.671, -5.887, 0.013, 0.061 ID 50-64: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.794, -5.742, 0.021, 0.073 57.812, 0.653, 3.686, -22.9, 3.4s ID 51-65: * 14 14 5 C2 3.20 4c 2b 4c 4c , vol=248.3 ų 0.588, -5.974, 0.016, 0.084 Metrics: Wr=4.2145, R2=0.9982, Chi2=0.0196, score=-0.1925, accepted=True, E=-6.1856, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=4.2145, R2=0.9982, Chi2=0.0196 Best structure saved to 0518/cifs/Match_Cr2LiS4_5.cif Accepted solution: spg=5, Wr=4.2145, R2=0.9982, Chi2=0.0196, score=-0.1925, E=-6.1856, dE=0.0008, Good fit found early: spg=5, R2=0.9982, Chi2=0.0196, dE_global=0.0008. Stopping search after pair 1/608 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 45.0s 2) Structure inference: 15m 11.2s Total: 29m 56.2s Best solution: spg=5, Wr=4.2145, R2=0.9982, Chi2=0.0196, score=-0.1925, E=-6.1856, dE=0.0008, Return best result in spg=5. Best inferred-SG score observed: -0.1925