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LiNi2S2_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiNi2S2
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9982
Chi20.0396
Rwp/Wr4.0163
Statusaccepted
Valid Structures31
Candidates50
Total Time9m 04.8s
Search Details
Phase 1 SGs70
Phase 2 Pairs24
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
5 2 189 140.3 0.0001 12 8 0.065 3.685 11.930 6 1 150 140.3 0.0001 17 8 0.077 3.685 11.930 7 2 187 140.3 0.0001 88 8 0.176 3.685 11.930 8 1 147 210.5 0.0002 63 3 0.178 3.685 17.901 9 2 154 210.5 0.0002 64 3 0.180 3.685 17.901 10 1 147 210.4 0.0001 39 15 0.182 6.382 5.966 11 2 186 140.3 0.0001 110 8 0.197 3.685 11.930 12 2 164 140.3 0.0001 110 8 0.197 3.685 11.930 13 7 194 140.3 0.0001 132 8 0.216 3.685 11.930 14 2 156 140.3 0.0001 220 8 0.279 3.685 11.930 15 1 176 420.8 0.0001 60 22 0.403 6.382 11.930 16 1 148 631.5 0.0002 75 8 0.506 6.382 17.901 17 1 160 500.4 0.0007 40 8 0.514 11.939 4.054 18 2 164 491.0 0.0001 172 24 0.692 9.749 5.966 19 2 164 631.3 0.0001 188 22 0.830 11.054 5.966 20 2 164 561.1 0.0001 276 28 1.120 7.370 11.930 21 1 176 500.4 0.0008 110 26 1.523 11.939 4.054 22 2 164 631.5 0.0002 388 20 1.757 6.382 17.901 23 2 141 1104.2 0.0008 158 10 1.783 16.884 3.873 24 2 164 500.4 0.0008 168 27 1.920 11.934 4.057 [Pair 1/24] vol=70.1 ų, spg=191, dims= 3.685 5.966: 2 WP choices. WP #1: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2d'], ['2c']] ID 1-1: * 5 2 191 P6/mmm 4.46 1a 2d 2c , vol=70.1 ų 0.738, -2.599, 0.294, 0.000 69.520, 0.458, 11.874, -29.5, 9.4s [best-energy-ok] Metrics: Wr=69.5201, R2=0.4576, Chi2=11.8736, score=-29.4964, accepted=False, E=-2.5994, dE=0.0000 Final refinement results: Wr=69.5201, R2=0.4576, Chi2=11.8736 Best structure saved to 0510/cifs/Match_LiNi2S2_191.cif WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['1a'], ['2c'], ['2d']] ID 2-1: * 5 2 191 P6/mmm 4.46 1a 2c 2d , vol=70.1 ų 0.761, -3.000, 0.133, 0.000 65.639, 0.516, 10.585, -27.6, 2.0s [best-energy-ok] Metrics: Wr=65.6390, R2=0.5164, Chi2=10.5849, score=-27.5979, accepted=False, E=-3.0000, dE=0.0000 Final refinement results: Wr=65.6390, R2=0.5164, Chi2=10.5849 Best structure saved to 0510/cifs/Match_LiNi2S2_191.cif [Pair 2/24] vol=70.1 ų, spg=187, dims= 3.685 5.966: 4 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1f'], ['2g'], ['1e', '1c']] ID 3-1: * 5 3 187 P-6m2 4.46 1f 2g 1e 1c , vol=70.1 ų 0.786, -3.229, 0.051, 0.095 58.042, 0.622, 8.276, -23.9, 1.7s [best-energy-ok] ID 4-3: * 5 3 187 P-6m2 4.46 1f 2g 1e 1c , vol=70.1 ų 0.872, -3.417, 0.035, 0.019 17.815, 0.964, 0.780, -5.8, 3.7s [best-energy-ok] ID 5-4: * 5 3 187 P-6m2 4.46 1f 2g 1e 1c , vol=70.1 ų 0.872, -3.417, 0.035, 0.019 17.815, 0.964, 0.780, -5.8, 4.1s [best-energy-ok] ID 6-5: * 5 3 187 P-6m2 4.46 1f 2g 1e 1c , vol=70.1 ų 0.786, -3.229, 0.051, 0.095 58.042, 0.622, 8.276, -23.9, 1.6s Metrics: Wr=17.8149, R2=0.9644, Chi2=0.7797, score=-5.8353, accepted=False, E=-3.4169, dE=0.0000 Final refinement results: Wr=17.8149, R2=0.9644, Chi2=0.7797 Best structure saved to 0510/cifs/Match_LiNi2S2_187.cif WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1f'], ['1e', '1c'], ['2g']] ID 7-1: * 5 3 187 P-6m2 4.46 1f 1e 1c 2g , vol=70.1 ų 0.741, -4.348, 0.072, 0.088 52.315, 0.693, 6.724, -21.2, 5.1s [best-energy-ok] ID 8-3: * 5 3 187 P-6m2 4.46 1f 1e 1c 2g , vol=70.1 ų 0.743, -4.348, 0.072, 0.023 52.368, 0.692, 6.737, -21.3, 5.2s ID 9-4: * 5 3 187 P-6m2 4.46 1f 1e 1c 2g , vol=70.1 ų 0.743, -4.348, 0.072, 0.023 52.368, 0.692, 6.737, -21.3, 5.0s ID 10-5: * 5 3 187 P-6m2 4.46 1f 1e 1c 2g , vol=70.1 ų 0.741, -4.348, 0.072, 0.088 52.315, 0.693, 6.724, -21.2, 5.0s Metrics: Wr=52.3146, R2=0.6928, Chi2=6.7237, score=-21.2313, accepted=False, E=-4.3480, dE=0.0002 WP #3: spg=187, count=2, dof=1, n_wps=4, wyckoff=[['1c'], ['2i'], ['1d', '1a']] ID 11-1: * 5 3 187 P-6m2 4.46 1c 2i 1d 1a , vol=70.1 ų 0.804, -4.460, 0.033, 0.038 57.749, 0.626, 8.193, -23.8, 1.8s [best-energy-ok] ID 12-3: * 5 3 187 P-6m2 4.46 1c 2i 1d 1a , vol=70.1 ų 0.811, -4.460, 0.032, 0.079 56.661, 0.640, 7.887, -23.3, 1.8s [best-energy-ok] ID 13-4: * 5 3 187 P-6m2 4.46 1c 2i 1d 1a , vol=70.1 ų 0.811, -4.460, 0.032, 0.079 56.661, 0.640, 7.887, -23.3, 1.6s ID 14-5: * 5 3 187 P-6m2 4.46 1c 2i 1d 1a , vol=70.1 ų 0.804, -4.460, 0.033, 0.038 57.749, 0.626, 8.193, -23.8, 1.7s Metrics: Wr=56.6614, R2=0.6397, Chi2=7.8875, score=-23.2826, accepted=False, E=-4.4602, dE=0.0001 WP #4: spg=187, count=2, dof=1, n_wps=4, wyckoff=[['1c'], ['1d', '1a'], ['2i']] ID 15-1: * 5 3 187 P-6m2 4.46 1c 1d 1a 2i , vol=70.1 ų 0.574, -4.124, 0.035, 0.052 ID 16-3: * 5 3 187 P-6m2 4.46 1c 1d 1a 2i , vol=70.1 ų 0.574, -4.124, 0.035, 0.091 ID 17-4: * 5 3 187 P-6m2 4.46 1c 1d 1a 2i , vol=70.1 ų 0.574, -4.124, 0.035, 0.091 ID 18-5: * 5 3 187 P-6m2 4.46 1c 1d 1a 2i , vol=70.1 ų 0.574, -4.124, 0.035, 0.052 [Pair 3/24] vol=70.1 ų, spg=164, dims= 3.685 5.966: 3 WP choices. WP #1: spg=164, count=1, dof=2, n_wps=3, wyckoff=[['1b'], ['2d'], ['2c']] ID 19-2: * 5 4 164 P-3m1 4.46 1b 2d 2c , vol=70.1 ų 0.660, -4.019, 0.152, 0.011 ID 20-4: * 5 4 164 P-3m1 4.46 1b 2d 2c , vol=70.1 ų 0.566, -4.348, 0.066, 0.072 ID 21-5: * 5 4 164 P-3m1 4.46 1b 2d 2c , vol=70.1 ų 0.539, -4.348, 0.062, 0.097 ID 22-9: * 5 4 164 P-3m1 4.46 1b 2d 2c , vol=70.1 ų 0.539, -4.348, 0.062, 0.097 WP #2: spg=164, count=1, dof=2, n_wps=3, wyckoff=[['1b'], ['2c'], ['2d']] ID 23-3: * 5 4 164 P-3m1 4.46 1b 2c 2d , vol=70.1 ų 0.773, -4.479, 0.106, 0.090 63.864, 0.542, 10.020, -26.7, 1.5s [best-energy-ok] ID 24-4: * 5 4 164 P-3m1 4.46 1b 2c 2d , vol=70.1 ų 0.776, -4.480, 0.108, 0.049 63.322, 0.550, 9.851, -26.5, 1.5s [best-energy-ok] ID 25-7: * 5 4 164 P-3m1 4.46 1b 2c 2d , vol=70.1 ų 0.828, -3.008, 0.166, 0.079 28.441, 0.909, 1.987, -10.4, 23.5s Metrics: Wr=63.3223, R2=0.5500, Chi2=9.8509, score=-26.4741, accepted=False, E=-4.4797, dE=0.0000 Final refinement results: Wr=63.3223, R2=0.5500, Chi2=9.8509 Best structure saved to 0510/cifs/Match_LiNi2S2_164.cif WP #3: spg=164, count=25, dof=2, n_wps=3, wyckoff=[['1b'], ['2d'], ['2d']] ID 26-1: * 5 4 164 P-3m1 4.46 1b 2d 2d , vol=70.1 ų 0.824, -3.847, 0.055, 0.072 57.019, 0.635, 7.987, -23.5, 1.8s ID 27-2: * 5 4 164 P-3m1 4.46 1b 2d 2d , vol=70.1 ų 0.944, -4.945, 0.005, 0.065 4.016, 0.998, 0.040, -0.1, 2.7s [best-energy-ok] ID 28-3: * 5 4 164 P-3m1 4.46 1b 2d 2d , vol=70.1 ų 0.945, -4.944, 0.008, 0.092 8.286, 0.992, 0.169, -1.9, 2.6s ID 29-6: * 5 4 164 P-3m1 4.46 1b 2d 2d , vol=70.1 ų 0.943, -4.944, 0.006, 0.065 4.021, 0.998, 0.040, -0.1, 2.6s ID 30-7: * 5 4 164 P-3m1 4.46 1b 2d 2d , vol=70.1 ų 0.929, -4.667, 0.032, 0.060 5.986, 0.996, 0.088, -0.9, 2.6s ID 31-9: * 5 4 164 P-3m1 4.46 1b 2d 2d , vol=70.1 ų 0.926, -4.666, 0.035, 0.099 5.909, 0.996, 0.086, -0.9, 2.5s Metrics: Wr=4.0163, R2=0.9982, Chi2=0.0396, score=-0.1172, accepted=True, E=-4.9446, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0163, R2=0.9982, Chi2=0.0396 Best structure saved to 0510/cifs/Match_LiNi2S2_164.cif Accepted solution: spg=164, Wr=4.0163, R2=0.9982, Chi2=0.0396, score=-0.1172, E=-4.9446, dE=0.0000, Good fit found early: spg=164, R2=0.9982, Chi2=0.0396, dE_global=0.0000. Stopping search after pair 3/24 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 24.0s 2) Structure inference: 6m 40.8s Total: 9m 04.8s Best solution: spg=164, Wr=4.0163, R2=0.9982, Chi2=0.0396, score=-0.1172, E=-4.9446, dE=0.0000, Return best result in spg=164. Best inferred-SG score observed: -0.1172