Back to search page
F4LiV_65
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
FormulaF4LiV
Crystal Systemorthorhombic
Input SG65
Solved SG18
R20.9963
Chi20.0538
Rwp/Wr5.122
Statusaccepted
Valid Structures68
Candidates442
Total Time33m 23.0s
Search Details
Phase 1 SGs148
Phase 2 Pairs205
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 1/205] vol=138.7 ų, spg=53, dims= 6.522 3.119 6.820: 1 WP choices. WP #1: spg=53, count=1, dof=4, n_wps=4, wyckoff=[['4h', '4h'], ['2a'], ['2c']] ID 1-2: * 12 7 53 Pmna 3.20 4h 4h 2a 2c , vol=138.7 ų 0.690, -4.652, 0.160, 0.020 ID 2-3: * 12 7 53 Pmna 3.20 4h 4h 2a 2c , vol=138.7 ų 0.690, -4.651, 0.159, 0.091 ID 3-10: * 12 7 53 Pmna 3.20 4h 4h 2a 2c , vol=138.7 ų 0.690, -4.652, 0.158, 0.086 ID 4-11: * 12 7 53 Pmna 3.20 4h 4h 2a 2c , vol=138.7 ų 0.690, -4.651, 0.160, 0.086 ID 5-17: * 12 7 53 Pmna 3.20 4h 4h 2a 2c , vol=138.7 ų 0.690, -4.652, 0.159, 0.098 ID 6-18: * 12 7 53 Pmna 3.20 4h 4h 2a 2c , vol=138.7 ų 0.690, -4.652, 0.160, 0.020 [Pair 2/205] vol=138.7 ų, spg=16, dims= 6.522 6.820 3.119: 1 WP choices. WP #1: spg=16, count=1, dof=6, n_wps=6, wyckoff=[['4u', '4u'], ['1f', '1a'], ['1d', '1c']] ID 7-3: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.256, -4.281, 0.169, 0.047 ID 8-4: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.257, -4.281, 0.169, 0.071 ID 9-5: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.404, -3.608, 0.106, 0.070 ID 10-8: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.246, -4.277, 0.166, 0.275 ID 11-11: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.253, -4.281, 0.168, 0.073 ID 12-13: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.253, -4.280, 0.168, 0.077 ID 13-15: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.442, -3.397, 0.224, 0.085 ID 14-17: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.253, -4.281, 0.170, 0.075 ID 15-20: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.255, -4.280, 0.171, 0.059 ID 16-23: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.257, -4.281, 0.168, 0.071 ID 17-27: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.254, -4.280, 0.169, 0.062 ID 18-29: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.256, -4.281, 0.169, 0.026 ID 19-30: * 12 9 16 P222 3.20 4u 4u 1f 1a 1d 1c , vol=138.7 ų 0.255, -4.280, 0.171, 0.059 [Pair 3/205] vol=138.7 ų, spg=51, dims= 6.522 3.119 6.820: 1 WP choices. WP #1: spg=51, count=10, dof=5, n_wps=5, wyckoff=[['4j', '2f', '2a'], ['2e'], ['2e']] ID 20-2: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.714, -5.230, 0.007, 0.097 59.904, 0.496, 7.364, -24.7, 11.4s [best-energy-ok] ID 21-4: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.736, -5.218, 0.018, 0.080 57.086, 0.542, 6.688, -23.4, 2.0s [best-energy-ok] ID 22-6: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.550, -5.367, 0.006, 0.065 ID 23-7: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.715, -5.231, 0.003, 0.096 60.962, 0.478, 7.627, -25.2, 3.1s ID 24-9: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.807, -5.115, 0.045, 0.071 59.884, 0.496, 7.359, -24.7, 1.9s ID 25-10: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.753, -4.998, 0.024, 0.084 57.877, 0.529, 6.874, -23.7, 5.5s ID 26-11: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.555, -5.367, 0.005, 0.065 ID 27-12: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.754, -4.998, 0.026, 0.082 57.197, 0.540, 6.714, -23.4, 8.8s ID 28-13: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.714, -5.231, 0.003, 0.070 59.731, 0.499, 7.322, -24.6, 3.5s ID 29-14: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.738, -5.218, 0.014, 0.080 57.261, 0.539, 6.729, -23.4, 2.1s ID 30-15: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.542, -5.367, 0.003, 0.064 ID 31-17: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.713, -5.231, 0.002, 0.075 60.759, 0.481, 7.576, -25.1, 3.2s ID 32-18: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.759, -4.998, 0.023, 0.076 57.318, 0.538, 6.742, -23.5, 6.1s ID 33-19: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.763, -4.998, 0.017, 0.083 59.806, 0.497, 7.340, -24.6, 2.8s ID 34-22: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.713, -5.230, 0.006, 0.094 60.108, 0.492, 7.415, -24.8, 2.3s ID 35-23: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.752, -5.110, 0.063, 0.083 62.240, 0.456, 7.950, -25.8, 2.0s ID 36-24: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.699, -5.229, 0.008, 0.088 ID 37-26: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.581, -5.366, 0.004, 0.088 ID 38-27: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.737, -5.219, 0.016, 0.051 57.382, 0.537, 6.757, -23.5, 2.0s ID 39-28: * 12 8 51 Pmma 3.20 4j 2f 2a 2e 2e , vol=138.7 ų 0.706, -5.230, 0.006, 0.067 64.165, 0.421, 8.449, -26.7, 39.3s Metrics: Wr=57.0856, R2=0.5420, Chi2=6.6878, score=-23.3588, accepted=False, E=-5.2184, dE=0.1489 Final refinement results: Wr=57.0856, R2=0.5420, Chi2=6.6878 Best structure saved to 0510/cifs/Match_F4LiV_51.cif [Pair 4/205] vol=138.7 ų, spg=18, dims= 6.522 6.820 3.119: 1 WP choices. WP #1: spg=18, count=1, dof=8, n_wps=4, wyckoff=[['4c', '4c'], ['2b'], ['2a']] ID 40-2: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.002, 0.064 52.036, 0.619, 5.557, -21.0, 1.3s [best-energy-ok] ID 41-3: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.001, 0.071 51.973, 0.620, 5.543, -21.0, 2.1s [best-energy-ok] ID 42-4: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.839, -5.701, 0.000, 0.044 51.953, 0.621, 5.539, -21.0, 2.0s [best-energy-ok] ID 43-5: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.702, 0.000, 0.046 52.070, 0.619, 5.564, -21.0, 1.3s ID 44-6: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.918, -5.713, 0.002, 0.060 5.129, 0.996, 0.054, -0.6, 2.7s [best-energy-ok] ID 45-7: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.702, 0.000, 0.055 51.943, 0.621, 5.537, -21.0, 2.2s ID 46-8: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.839, -5.701, 0.001, 0.063 51.877, 0.622, 5.523, -20.9, 2.0s ID 47-9: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.690, -4.652, 0.160, 0.069 ID 48-10: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.920, -5.711, 0.002, 0.120 5.122, 0.996, 0.054, -0.6, 2.5s [best-energy-ok] ID 49-11: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.917, -5.713, 0.004, 0.052 5.153, 0.996, 0.055, -0.6, 3.3s ID 50-12: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.670, -4.523, 0.191, 0.096 ID 51-13: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.918, -5.713, 0.003, 0.074 5.964, 0.995, 0.073, -0.9, 2.9s ID 52-14: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.002, 0.041 51.916, 0.621, 5.531, -20.9, 1.9s ID 53-15: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.001, 0.090 52.023, 0.620, 5.554, -21.0, 1.6s ID 54-16: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.002, 0.093 51.915, 0.621, 5.531, -20.9, 1.5s ID 55-17: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.918, -5.713, 0.002, 0.098 5.135, 0.996, 0.054, -0.6, 3.0s ID 56-18: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.919, -5.711, 0.002, 0.073 5.130, 0.996, 0.054, -0.6, 3.5s ID 57-19: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.917, -5.712, 0.004, 0.084 5.122, 0.996, 0.054, -0.6, 9.9s ID 58-20: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.918, -5.712, 0.003, 0.083 5.211, 0.996, 0.056, -0.6, 2.5s ID 59-22: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.919, -5.712, 0.002, 0.079 5.309, 0.996, 0.058, -0.6, 2.1s ID 60-23: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.708, -5.620, 0.021, 0.055 54.444, 0.583, 6.083, -22.1, 2.5s ID 61-24: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.668, -4.516, 0.192, 0.097 ID 62-26: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.000, 0.075 52.308, 0.615, 5.615, -21.1, 1.7s ID 63-27: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.000, 0.084 51.955, 0.621, 5.540, -21.0, 1.9s ID 64-29: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.917, -5.713, 0.005, 0.148 5.133, 0.996, 0.054, -0.6, 3.0s ID 65-30: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.838, -5.701, 0.001, 0.093 51.963, 0.620, 5.541, -21.0, 2.1s ID 66-31: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.918, -5.713, 0.003, 0.056 5.196, 0.996, 0.055, -0.6, 2.9s ID 67-32: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.839, -5.700, 0.000, 0.089 51.976, 0.620, 5.544, -21.0, 2.0s ID 68-36: * 12 11 18 P21212 3.20 4c 4c 2b 2a , vol=138.7 ų 0.918, -5.713, 0.001, 0.073 5.177, 0.996, 0.055, -0.6, 2.5s Metrics: Wr=5.1220, R2=0.9963, Chi2=0.0538, score=-0.5651, accepted=True, E=-5.7110, dE=0.0023 Early stop: excellent solution found. Final refinement results: Wr=5.1220, R2=0.9963, Chi2=0.0538 Best structure saved to 0510/cifs/Match_F4LiV_18.cif Accepted solution: spg=18, Wr=5.1220, R2=0.9963, Chi2=0.0538, score=-0.5651, E=-5.7110, dE=0.0023, Good fit found early: spg=18, R2=0.9963, Chi2=0.0538, dE_global=0.0023. Stopping search after pair 4/205 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 53.0s 2) Structure inference: 26m 30.0s Total: 33m 23.0s Best solution: spg=18, Wr=5.1220, R2=0.9963, Chi2=0.0538, score=-0.5651, E=-5.7110, dE=0.0023, Return best result in spg=18. Best inferred-SG score observed: -0.5651