Back to search page
CrLiO2_186
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaCrLiO2
Crystal Systemhexagonal
Input SG186
Solved SG9
R20.9974
Chi20.0215
Rwp/Wr4.9812
Statusaccepted
Valid Structures53
Candidates501
Total Time25m 02.1s
Search Details
Phase 1 SGs151
Phase 2 Pairs160
Refined Structures53
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
136 1 33 296.9 0.0305 208 19 1.349 5.102 19.974 2.914 137 1 58 504.6 0.0261 175 15 1.355 2.551 9.988 19.804 138 1 58 504.6 0.0261 175 15 1.355 9.988 2.551 19.804 139 5 57 298.6 0.0105 587 18 1.444 2.955 19.974 5.060 140 5 57 298.6 0.0105 674 18 1.547 5.060 19.974 2.955 141 5 57 298.6 0.0105 723 17 1.559 19.974 2.955 5.060 142 7 64 296.9 0.0559 445 7 1.589 2.914 5.102 19.974 143 1 58 504.6 0.0274 225 17 1.663 2.551 19.804 9.988 144 1 58 504.6 0.0274 225 17 1.663 19.804 2.551 9.988 145 1 61 597.1 0.0119 232 30 1.726 5.060 5.908 19.974 146 1 61 597.1 0.0119 232 30 1.726 19.974 5.060 5.908 147 1 61 597.1 0.0119 232 30 1.726 5.908 19.974 5.060 148 4 62 447.6 0.0056 1244 15 1.837 5.060 2.954 29.948 149 4 55 447.6 0.0054 1376 15 1.904 5.060 29.948 2.954 150 4 55 447.6 0.0054 1376 15 1.904 29.948 5.060 2.954 151 3 62 296.9 0.0305 510 19 2.113 5.102 2.914 19.974 152 10 12 263.4 0.0712 656 8 2.124 5.151 20.047 2.597 79.220 153 1 58 571.1 0.0379 287 16 2.209 21.854 10.260 2.547 154 1 58 571.1 0.0379 287 16 2.209 10.260 21.854 2.547 155 4 5 263.4 0.0712 942 8 2.545 5.151 20.047 2.597 79.220 156 5 57 296.9 0.0281 786 20 2.602 19.974 5.102 2.914 157 1 63 802.8 0.0700 360 10 3.016 2.636 10.129 30.070 158 4 55 438.4 0.0711 1472 7 3.869 2.558 34.317 4.994 159 4 55 438.4 0.0711 1472 7 3.869 34.317 2.558 4.994 160 2 64 802.8 0.0733 684 9 4.037 2.636 10.129 30.070 [Pair 1/160] vol=298.4 ų, spg=74, dims= 19.963 5.060 2.954: 1 WP choices. WP #1: spg=74, count=2, dof=3, n_wps=7, wyckoff=[['4d', '4b'], ['4c', '4a'], ['8g', '4e', '4e']] [Pair 2/160] vol=149.4 ų, spg=9, dims= 2.956 5.060 11.617 59.300: 1 WP choices. WP #1: spg=9, count=15, dof=12, n_wps=4, wyckoff=[['4a'], ['4a'], ['4a', '4a']] ID 1-1: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.936, -6.874, 0.046, 0.074 5.902, 0.996, 0.030, -0.9, 9.0s [best-energy-ok] ID 2-2: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.888, 0.011, 0.074 4.982, 0.997, 0.022, -0.5, 3.3s [best-energy-ok] ID 3-3: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.838, -6.511, 0.018, 0.075 50.664, 0.728, 2.223, -19.6, 3.6s ID 4-4: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.889, 0.012, 0.068 5.012, 0.997, 0.022, -0.5, 3.0s ID 5-5: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.925, -6.891, 0.016, 0.085 5.020, 0.997, 0.022, -0.5, 2.7s ID 6-8: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.855, -6.887, 0.016, 0.087 7.580, 0.994, 0.050, -1.6, 3.0s ID 7-9: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.942, -6.889, 0.014, 0.081 5.012, 0.997, 0.022, -0.5, 2.9s ID 8-11: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.934, -6.880, 0.036, 0.063 12.186, 0.984, 0.129, -3.4, 3.2s ID 9-12: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.925, -6.891, 0.014, 0.075 5.022, 0.997, 0.022, -0.5, 2.9s ID 10-13: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.889, 0.012, 0.065 5.003, 0.997, 0.022, -0.5, 3.2s ID 11-14: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.936, -6.877, 0.043, 0.087 6.032, 0.996, 0.032, -0.9, 3.4s ID 12-15: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.887, -6.889, 0.016, 0.093 9.203, 0.991, 0.073, -2.2, 2.7s ID 13-16: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.855, -6.888, 0.014, 0.061 8.465, 0.992, 0.062, -1.9, 2.7s ID 14-17: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.838, -6.886, 0.016, 0.089 28.676, 0.913, 0.712, -10.2, 3.2s ID 15-18: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.835, -6.886, 0.016, 0.070 31.289, 0.896, 0.848, -11.3, 3.0s ID 16-19: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.885, -6.884, 0.019, 0.156 12.208, 0.984, 0.129, -3.4, 2.9s ID 17-21: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.888, 0.013, 0.064 5.019, 0.997, 0.022, -0.5, 3.0s ID 18-22: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.921, -6.592, 0.000, 0.078 9.037, 0.991, 0.071, -2.1, 2.7s ID 19-23: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.939, -6.872, 0.050, 0.079 5.593, 0.997, 0.027, -0.7, 2.6s ID 20-25: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.875, -6.888, 0.014, 0.077 4.982, 0.997, 0.021, -0.5, 3.3s [best-energy-ok] ID 21-26: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.843, -6.830, 0.034, 0.081 15.891, 0.973, 0.219, -4.9, 3.2s ID 22-28: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.909, -6.880, 0.033, 0.074 5.248, 0.997, 0.024, -0.6, 3.3s ID 23-29: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.939, -6.884, 0.021, 0.055 5.014, 0.997, 0.022, -0.5, 4.3s ID 24-30: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.941, -6.890, 0.012, 0.059 5.023, 0.997, 0.022, -0.5, 2.6s ID 25-31: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.930, -6.891, 0.015, 0.096 5.291, 0.997, 0.024, -0.6, 3.4s ID 26-32: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.887, 0.012, 0.063 5.019, 0.997, 0.022, -0.5, 2.8s ID 27-33: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.820, -6.888, 0.012, 0.071 31.635, 0.894, 0.867, -11.5, 3.9s ID 28-34: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.888, 0.011, 0.066 5.014, 0.997, 0.022, -0.5, 3.2s ID 29-36: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.945, -6.888, 0.009, 0.083 5.003, 0.997, 0.022, -0.5, 3.3s ID 30-42: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.836, -6.828, 0.034, 0.057 8.775, 0.992, 0.067, -2.0, 3.4s ID 31-43: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.819, -6.885, 0.015, 0.068 29.161, 0.910, 0.736, -10.4, 9.3s ID 32-44: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.888, 0.015, 0.077 4.981, 0.997, 0.021, -0.5, 3.1s [best-energy-ok] ID 33-45: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.942, -6.891, 0.013, 0.049 5.025, 0.997, 0.022, -0.5, 2.2s ID 34-47: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.939, -6.871, 0.053, 0.063 5.580, 0.997, 0.027, -0.7, 3.2s ID 35-48: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.889, 0.010, 0.079 5.004, 0.997, 0.022, -0.5, 2.9s ID 36-49: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.943, -6.889, 0.014, 0.068 5.029, 0.997, 0.022, -0.5, 2.6s ID 37-50: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.888, 0.010, 0.083 6.719, 0.995, 0.039, -1.2, 2.6s ID 38-53: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.887, -6.511, 0.027, 0.073 24.095, 0.939, 0.503, -8.3, 3.5s ID 39-55: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.889, 0.013, 0.065 5.004, 0.997, 0.022, -0.5, 2.4s ID 40-57: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.899, -6.890, 0.012, 0.078 5.326, 0.997, 0.025, -0.6, 3.7s ID 41-58: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.936, -6.881, 0.024, 0.061 8.312, 0.993, 0.060, -1.8, 3.3s ID 42-60: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.886, 0.015, 0.064 5.020, 0.997, 0.022, -0.5, 2.8s ID 43-61: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.884, -6.888, 0.016, 0.061 5.741, 0.997, 0.029, -0.8, 2.3s ID 44-62: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.909, -6.509, 0.037, 0.064 29.028, 0.911, 0.730, -10.4, 3.1s ID 45-63: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.944, -6.886, 0.016, 0.083 5.003, 0.997, 0.022, -0.5, 3.4s ID 46-64: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.942, -6.888, 0.017, 0.089 5.009, 0.997, 0.022, -0.5, 2.5s ID 47-65: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.939, -6.871, 0.052, 0.081 5.696, 0.997, 0.028, -0.8, 3.0s ID 48-66: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.870, -6.888, 0.017, 0.079 5.253, 0.997, 0.024, -0.6, 3.1s ID 49-67: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.936, -6.885, 0.027, 0.069 5.020, 0.997, 0.022, -0.5, 3.1s ID 50-68: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.941, -6.889, 0.017, 0.070 4.988, 0.997, 0.022, -0.5, 2.7s ID 51-69: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.857, -6.885, 0.019, 0.076 8.482, 0.992, 0.062, -1.9, 2.6s ID 52-70: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.929, -6.877, 0.037, 0.147 5.780, 0.996, 0.029, -0.8, 3.2s ID 53-72: * 16 16 9 Cc 4.04 4a 4a 4a 4a , vol=149.4 ų 0.942, -6.890, 0.014, 0.070 5.022, 0.997, 0.022, -0.5, 2.9s Metrics: Wr=4.9812, R2=0.9974, Chi2=0.0215, score=-0.5007, accepted=True, E=-6.8882, dE=0.0033 Early stop: excellent solution found. Final refinement results: Wr=4.9812, R2=0.9974, Chi2=0.0215 Best structure saved to 0510/cifs/Match_CrLiO2_9.cif Accepted solution: spg=9, Wr=4.9812, R2=0.9974, Chi2=0.0215, score=-0.5007, E=-6.8882, dE=0.0033, Good fit found early: spg=9, R2=0.9974, Chi2=0.0215, dE_global=0.0033. Stopping search after pair 2/160 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 02.8s 2) Structure inference: 12m 59.3s Total: 25m 02.1s Best solution: spg=9, Wr=4.9812, R2=0.9974, Chi2=0.0215, score=-0.5007, E=-6.8882, dE=0.0033, Return best result in spg=9. Best inferred-SG score observed: -0.5007