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F7LiV2_74
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF7LiV2
Crystal Systemorthorhombic
Input SG74
Solved SG74
R20.9975
Chi20.0275
Rwp/Wr4.8233
Statusaccepted
Valid Structures56
Candidates51
Total Time25m 40.3s
Search Details
Phase 1 SGs43
Phase 2 Pairs28
Refined Structures56
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
16 1 44 577.9 0.0004 168 10 0.060 7.542 7.125 10.754 17 1 44 577.9 0.0004 168 10 0.060 7.125 7.542 10.754 18 2 58 577.9 0.0004 252 10 0.073 7.542 7.125 10.754 19 2 58 577.9 0.0004 252 10 0.073 7.125 7.542 10.754 20 2 58 577.9 0.0004 270 10 0.076 7.542 10.754 7.125 21 2 58 577.9 0.0004 270 10 0.076 10.754 7.542 7.125 22 2 58 577.9 0.0004 270 10 0.076 10.754 7.125 7.542 23 2 58 577.9 0.0004 270 10 0.076 7.125 10.754 7.542 24 4 15 578.1 0.0015 467 4 0.113 13.149 7.121 7.547 54.900 25 5 62 577.9 0.0004 652 10 0.117 7.542 10.754 7.125 26 3 12 578.0 0.0013 498 5 0.120 12.915 7.534 7.132 56.410 27 5 62 577.9 0.0004 730 10 0.124 10.754 7.542 7.125 28 3 12 578.1 0.0015 522 6 0.141 13.149 7.121 7.547 54.900 [Pair 1/28] vol=577.9 ų, spg=74, dims= 10.754 7.542 7.125: 2 WP choices. WP #1: spg=74, count=1, dof=6, n_wps=7, wyckoff=[['16j', '4e', '4e', '4e'], ['4d'], ['4c', '4b']] ID 1-3: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.907, -5.256, 0.041, 0.078 24.610, 0.934, 0.716, -8.6, 10.4s [best-energy-ok] ID 2-4: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.906, -5.255, 0.041, 0.094 24.733, 0.933, 0.723, -8.6, 3.7s ID 3-7: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.939, -5.212, 0.015, 0.092 29.866, 0.903, 1.055, -10.8, 4.1s ID 4-10: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.906, -5.256, 0.041, 0.099 25.120, 0.931, 0.746, -8.8, 3.6s ID 5-12: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.906, -5.256, 0.042, 0.090 25.201, 0.931, 0.751, -8.8, 3.9s ID 6-15: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.936, -5.209, 0.015, 0.068 29.161, 0.907, 1.005, -10.5, 4.0s ID 7-23: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.907, -5.256, 0.042, 0.091 25.107, 0.931, 0.745, -8.8, 4.0s ID 8-24: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.940, -5.217, 0.020, 0.098 29.912, 0.903, 1.058, -10.8, 4.5s ID 9-28: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.937, -5.220, 0.019, 0.087 23.229, 0.941, 0.638, -8.0, 4.2s [best-energy-ok] ID 10-37: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.905, -5.256, 0.040, 0.100 24.993, 0.932, 0.738, -8.7, 4.2s ID 11-38: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.907, -5.256, 0.041, 0.087 24.820, 0.933, 0.728, -8.7, 4.2s ID 12-39: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.906, -5.256, 0.042, 0.094 25.184, 0.931, 0.750, -8.8, 3.5s ID 13-43: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.906, -5.256, 0.040, 0.060 25.079, 0.932, 0.744, -8.8, 4.2s ID 14-46: * 40 9 74 Imma 2.78 16j 4e 4e 4e 4d 4c 4b , vol=577.9 ų 0.935, -5.210, 0.018, 0.088 29.065, 0.908, 0.999, -10.5, 3.8s Metrics: Wr=23.2291, R2=0.9413, Chi2=0.6379, score=-8.0074, accepted=False, E=-5.2200, dE=0.0363 Final refinement results: Wr=23.2291, R2=0.9413, Chi2=0.6379 Best structure saved to 0510/cifs/Match_F7LiV2_74.cif WP #2: spg=74, count=1, dof=6, n_wps=6, wyckoff=[['16j', '8h', '4e'], ['4a'], ['4c', '4b']] ID 15-3: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.866, -5.372, 0.059, 0.081 20.373, 0.955, 0.491, -6.8, 4.9s [best-energy-ok] ID 16-4: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.806, -5.341, 0.054, 0.068 71.673, 0.441, 6.073, -29.2, 2.9s ID 17-5: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.901, -5.424, 0.049, 0.092 27.828, 0.916, 0.916, -9.9, 3.8s ID 18-10: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.848, -5.323, 0.052, 0.334 19.086, 0.960, 0.431, -6.3, 9.0s ID 19-12: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.804, -5.341, 0.054, 0.090 72.011, 0.436, 6.131, -29.4, 2.9s ID 20-14: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.900, -5.424, 0.049, 0.067 27.618, 0.917, 0.902, -9.9, 3.7s ID 21-19: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.808, -5.341, 0.053, 0.078 71.921, 0.437, 6.115, -29.3, 2.9s ID 22-24: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.901, -5.424, 0.048, 0.082 27.547, 0.917, 0.897, -9.8, 4.2s ID 23-30: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.784, -5.181, 0.097, 0.067 73.774, 0.408, 6.435, -30.2, 2.3s ID 24-31: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.804, -5.341, 0.054, 0.086 72.014, 0.435, 6.131, -29.4, 2.8s ID 25-32: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.806, -5.341, 0.053, 0.071 72.060, 0.435, 6.139, -29.4, 2.6s ID 26-38: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.900, -5.424, 0.048, 0.085 27.940, 0.915, 0.923, -10.0, 3.9s ID 27-39: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.747, -4.936, 0.082, 0.063 78.233, 0.334, 7.236, -32.2, 2.1s ID 28-46: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.867, -5.372, 0.057, 0.082 20.655, 0.954, 0.504, -6.9, 4.6s Metrics: Wr=20.3726, R2=0.9548, Chi2=0.4907, score=-6.8150, accepted=False, E=-5.3720, dE=0.0519 Final refinement results: Wr=20.3726, R2=0.9548, Chi2=0.4907 Best structure saved to 0510/cifs/Match_F7LiV2_74.cif [Pair 2/28] vol=577.9 ų, spg=74, dims= 7.542 10.754 7.125: 2 WP choices. WP #1: spg=74, count=1, dof=6, n_wps=6, wyckoff=[['16j', '8h', '4e'], ['4a'], ['4c', '4b']] ID 29-3: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.092 4.824, 0.997, 0.028, -0.4, 3.7s [best-energy-ok] ID 30-6: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.037 4.823, 0.997, 0.028, -0.4, 3.4s [best-energy-ok] ID 31-7: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.100 4.824, 0.997, 0.028, -0.4, 10.1s ID 32-11: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.073 4.824, 0.997, 0.028, -0.4, 3.7s ID 33-12: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.875, -5.389, 0.054, 0.266 25.736, 0.928, 0.783, -9.1, 4.5s ID 34-13: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.865, -5.384, 0.066, 0.067 20.508, 0.954, 0.497, -6.9, 46.5s ID 35-14: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.071 7.815, 0.993, 0.072, -1.7, 4.3s ID 36-15: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.879, -5.391, 0.063, 0.078 23.022, 0.942, 0.627, -7.9, 6.2s ID 37-19: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.074 4.823, 0.997, 0.028, -0.4, 3.3s [best-energy-ok] ID 38-20: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.864, -5.384, 0.064, 0.076 20.320, 0.955, 0.488, -6.8, 41.4s ID 39-21: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.888, -5.397, 0.059, 0.057 25.741, 0.928, 0.783, -9.1, 4.8s ID 40-22: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.891, -5.398, 0.056, 0.085 27.346, 0.919, 0.884, -9.7, 4.1s ID 41-23: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.888, -5.397, 0.062, 0.080 25.815, 0.927, 0.788, -9.1, 4.1s ID 42-24: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.073 4.824, 0.997, 0.028, -0.4, 3.9s ID 43-30: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.002, 0.064 4.824, 0.997, 0.028, -0.4, 3.9s ID 44-31: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.954, -5.842, 0.002, 0.090 4.824, 0.997, 0.028, -0.4, 3.8s ID 45-32: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.059 4.823, 0.997, 0.028, -0.4, 4.0s [best-energy-ok] ID 46-33: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.954, -5.842, 0.001, 0.092 4.823, 0.997, 0.028, -0.4, 3.7s ID 47-37: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.953, -5.838, 0.000, 0.408 4.824, 0.997, 0.028, -0.4, 3.7s ID 48-38: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.956, -5.842, 0.001, 0.087 4.823, 0.997, 0.028, -0.4, 3.6s ID 49-39: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.840, 0.005, 0.175 4.823, 0.997, 0.028, -0.4, 3.9s ID 50-40: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.879, -5.487, 0.040, 0.452 8.996, 0.991, 0.096, -2.1, 4.8s ID 51-41: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.954, -5.842, 0.002, 0.088 8.229, 0.993, 0.080, -1.8, 4.2s ID 52-43: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.857, -5.322, 0.032, 0.263 27.678, 0.917, 0.906, -9.9, 4.4s ID 53-44: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.001, 0.073 4.823, 0.997, 0.028, -0.4, 4.0s ID 54-46: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.954, -5.842, 0.001, 0.093 4.823, 0.997, 0.028, -0.4, 3.4s ID 55-47: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.956, -5.842, 0.000, 0.100 4.823, 0.997, 0.028, -0.4, 4.4s ID 56-48: * 40 9 74 Imma 2.78 16j 8h 4e 4a 4c 4b , vol=577.9 ų 0.955, -5.842, 0.000, 0.062 7.850, 0.993, 0.073, -1.7, 4.1s Metrics: Wr=4.8233, R2=0.9975, Chi2=0.0275, score=-0.4386, accepted=True, E=-5.8423, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.8233, R2=0.9975, Chi2=0.0275 Best structure saved to 0510/cifs/Match_F7LiV2_74.cif Accepted solution: spg=74, Wr=4.8233, R2=0.9975, Chi2=0.0275, score=-0.4386, E=-5.8423, dE=0.0000, Good fit found early: spg=74, R2=0.9975, Chi2=0.0275, dE_global=0.0000. Stopping search after pair 2/28 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 21.3s 2) Structure inference: 20m 19.0s Total: 25m 40.3s Best solution: spg=74, Wr=4.8233, R2=0.9975, Chi2=0.0275, score=-0.4386, E=-5.8423, dE=0.0000, Return best result in spg=74. Best inferred-SG score observed: -0.4386