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F6LiV_163
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF6LiV
Crystal Systemtrigonal
Input SG163
Solved SG163
R20.9968
Chi20.0368
Rwp/Wr5.4573
Statusaccepted
Valid Structures72
Candidates531
Total Time23m 32.8s
Search Details
Phase 1 SGs148
Phase 2 Pairs343
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 8-1: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.786, -4.050, 0.006, 0.085 43.953, 0.794, 2.388, -16.9, 7.3s ID 9-4: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.483, -3.386, 0.083, 0.335 ID 10-5: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.783, -4.050, 0.008, 0.092 45.437, 0.780, 2.552, -17.5, 7.7s ID 11-6: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.462, -3.396, 0.075, 0.090 ID 12-8: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.665, -4.060, 0.017, 0.088 ID 13-9: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.666, -4.060, 0.018, 0.104 ID 14-10: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.785, -4.050, 0.006, 0.069 44.994, 0.784, 2.502, -17.3, 9.4s ID 15-11: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.483, -3.386, 0.083, 0.335 ID 16-12: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.662, -4.060, 0.017, 0.077 ID 17-13: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.762, -4.033, 0.022, 0.380 45.631, 0.778, 2.573, -17.6, 9.6s ID 18-15: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.462, -3.396, 0.075, 0.090 ID 19-17: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.666, -4.060, 0.018, 0.104 [Pair 7/343] vol=111.1 ų, spg=47, dims= 4.542 2.622 9.332: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '2r', '1h', '1f'], ['1a'], ['1c']] ID 20-1: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.462, -3.396, 0.075, 0.090 ID 21-3: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.765, -4.035, 0.022, 0.395 45.403, 0.780, 2.548, -17.5, 10.6s ID 22-4: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.483, -3.386, 0.083, 0.335 ID 23-5: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.455, -3.396, 0.069, 0.081 ID 24-6: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.786, -4.050, 0.006, 0.085 43.953, 0.794, 2.388, -16.9, 6.7s ID 25-8: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.665, -4.060, 0.017, 0.088 ID 26-9: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.662, -4.060, 0.017, 0.077 ID 27-10: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.785, -4.050, 0.006, 0.069 44.994, 0.784, 2.502, -17.3, 9.0s ID 28-11: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.483, -3.386, 0.083, 0.335 ID 29-12: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.666, -4.060, 0.018, 0.104 ID 30-13: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.662, -4.060, 0.013, 0.091 ID 31-14: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.459, -3.396, 0.074, 0.034 ID 32-15: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.786, -4.050, 0.006, 0.085 43.953, 0.794, 2.388, -16.9, 7.0s ID 33-17: * 8 5 47 Pmmm 2.57 2s 2r 1h 1f 1a 1c , vol=111.1 ų 0.662, -4.060, 0.017, 0.077 [Pair 8/343] vol=111.1 ų, spg=25, dims= 9.332 4.542 2.622: 1 WP choices. WP #1: spg=25, count=1, dof=8, n_wps=6, wyckoff=[['2h', '2g', '1c', '1b'], ['1d'], ['1a']] [Pair 9/343] vol=111.1 ų, spg=25, dims= 9.332 2.622 4.542: 1 WP choices. WP #1: spg=25, count=1, dof=8, n_wps=6, wyckoff=[['2h', '2g', '1c', '1b'], ['1d'], ['1a']] [Pair 10/343] vol=111.1 ų, spg=25, dims= 2.622 4.542 9.332: 1 WP choices. WP #1: spg=25, count=1, dof=8, n_wps=6, wyckoff=[['2h', '2g', '1c', '1b'], ['1d'], ['1a']] ID 34-4: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.820, -4.186, 0.065, 0.066 44.016, 0.793, 2.394, -16.9, 6.0s ID 35-8: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.618, -4.138, 0.049, 0.087 ID 36-12: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.737, -4.492, 0.016, 0.088 74.245, 0.412, 6.813, -30.4, 4.5s [best-energy-ok] ID 37-15: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.673, -4.582, 0.003, 0.214 ID 38-19: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.679, -3.389, 0.050, 0.059 ID 39-20: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.841, -4.368, 0.057, 0.069 57.337, 0.650, 4.063, -22.8, 2.9s ID 40-24: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.581, -4.031, 0.006, 0.065 ID 41-35: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.652, -4.367, 0.008, 0.366 ID 42-40: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.670, -4.207, 0.041, 0.080 ID 43-44: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.578, -4.319, 0.076, 0.067 ID 44-47: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.687, -4.584, 0.002, 0.097 ID 45-55: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.670, -4.579, 0.004, 0.071 ID 46-59: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.815, -4.316, 0.076, 0.094 58.719, 0.633, 4.261, -23.4, 2.1s ID 47-60: * 8 11 25 Pmm2 2.57 2h 2g 1c 1b 1d 1a , vol=111.1 ų 0.756, -4.489, 0.028, 0.153 69.438, 0.486, 5.959, -28.2, 2.2s [best-energy-ok] Metrics: Wr=69.4381, R2=0.4861, Chi2=5.9591, score=-28.2380, accepted=False, E=-4.4890, dE=0.0949 Final refinement results: Wr=69.4381, R2=0.4861, Chi2=5.9591 Best structure saved to 0510/cifs/Match_F6LiV_25.cif [Pair 11/343] vol=222.2 ų, spg=163, dims= 5.244 9.332: 4 WP choices. WP #1: spg=163, count=4, dof=3, n_wps=3, wyckoff=[['12i'], ['2c'], ['2b']] ID 48-1: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.580, -5.195, 0.001, 0.078 ID 49-2: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.584, -5.195, 0.000, 0.049 ID 50-3: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.553, -3.612, 0.047, 0.073 ID 51-4: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.586, -5.195, 0.002, 0.101 ID 52-5: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.532, -5.002, 0.011, 0.082 ID 53-6: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.580, -5.195, 0.001, 0.078 ID 54-7: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.584, -5.195, 0.000, 0.049 ID 55-12: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.573, -5.175, 0.022, 0.072 ID 56-13: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.555, -3.612, 0.047, 0.008 ID 57-17: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.555, -3.612, 0.047, 0.008 ID 58-18: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.581, -5.195, 0.000, 0.033 ID 59-19: * 16 5 163 P-31c 2.57 12i 2c 2b , vol=222.2 ų 0.584, -5.195, 0.003, 0.020 WP #2: spg=163, count=4, dof=3, n_wps=3, wyckoff=[['12i'], ['2b'], ['2c']] ID 60-1: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.917, -5.190, 0.009, 0.070 5.530, 0.997, 0.038, -0.7, 2.5s [best-energy-ok] ID 61-2: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.922, -5.189, 0.011, 0.093 5.464, 0.997, 0.037, -0.7, 3.1s [best-energy-ok] ID 62-3: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.850, -4.904, 0.019, 0.090 62.434, 0.585, 4.818, -25.1, 25.1s ID 63-4: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.918, -5.190, 0.009, 0.060 5.628, 0.997, 0.039, -0.8, 3.1s ID 64-5: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.488, -3.548, 0.078, 0.098 ID 65-6: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.917, -5.190, 0.009, 0.070 5.457, 0.997, 0.037, -0.7, 2.9s [best-energy-ok] ID 66-7: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.922, -5.189, 0.011, 0.093 5.464, 0.997, 0.037, -0.7, 3.2s ID 67-12: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.824, -5.129, 0.021, 0.077 31.933, 0.891, 1.260, -11.7, 2.8s ID 68-13: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.848, -4.904, 0.019, 0.068 62.585, 0.583, 4.841, -25.1, 18.6s ID 69-16: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.851, -2.450, 0.261, 0.080 35.365, 0.867, 1.546, -13.2, 4.2s ID 70-17: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.848, -4.904, 0.019, 0.068 62.585, 0.583, 4.841, -25.1, 18.5s ID 71-18: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.920, -5.189, 0.010, 0.080 5.624, 0.997, 0.039, -0.8, 3.8s ID 72-19: * 16 5 163 P-31c 2.57 12i 2b 2c , vol=222.2 ų 0.916, -5.190, 0.007, 0.088 5.538, 0.997, 0.038, -0.7, 3.3s Metrics: Wr=5.4573, R2=0.9968, Chi2=0.0368, score=-0.6950, accepted=True, E=-5.1899, dE=0.0056 Early stop: excellent solution found. Final refinement results: Wr=5.4573, R2=0.9968, Chi2=0.0368 Best structure saved to 0510/cifs/Match_F6LiV_163.cif Accepted solution: spg=163, Wr=5.4573, R2=0.9968, Chi2=0.0368, score=-0.6950, E=-5.1899, dE=0.0056, Good fit found early: spg=163, R2=0.9968, Chi2=0.0368, dE_global=0.0056. Stopping search after pair 11/343 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 08.2s 2) Structure inference: 11m 24.6s Total: 23m 32.8s Best solution: spg=163, Wr=5.4573, R2=0.9968, Chi2=0.0368, score=-0.6950, E=-5.1899, dE=0.0056, Return best result in spg=163. Best inferred-SG score observed: -0.6950