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ClF4NO_108
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaClF4NO
Crystal Systemtetragonal
Input SG108
Solved SG108
R20.9965
Chi20.0362
Rwp/Wr5.4933
Statusaccepted
Valid Structures186
Candidates1521
Total Time1h 24m 14.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs458
Refined Structures78
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 13/458] vol=836.8 ų, spg=37, dims= 8.721 8.716 11.009: 1 WP choices. WP #1: spg=37, count=6, dof=21, n_wps=7, wyckoff=[['8d'], ['8d', '8d', '8d', '8d'], ['8d'], ['8d']] ID 113-1: * 56 24 37 Ccc2 2.25 8d 8d 8d 8d 8d 8d 8d , vol=836.8 ų 0.586, -3.667, 0.025, 0.064 [Pair 14/458] vol=418.3 ų, spg=60, dims= 6.166 6.161 11.010: 2 WP choices. WP #1: spg=60, count=6, dof=9, n_wps=5, wyckoff=[['4c'], ['8d', '8d'], ['4c'], ['4c']] ID 114-3: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.458, -3.156, 0.042, 0.343 ID 115-4: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.699, -2.658, 0.014, 0.084 ID 116-12: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.452, -3.543, 0.057, 0.077 ID 117-13: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.612, -3.581, 0.054, 0.096 ID 118-17: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.371, -3.063, 0.057, 0.078 ID 119-19: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.426, -3.278, 0.022, 0.091 ID 120-20: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.591, -3.522, 0.039, 0.344 ID 121-27: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.600, -3.114, 0.031, 0.217 ID 122-29: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.491, -3.367, 0.011, 0.079 ID 123-30: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.470, -3.268, 0.024, 0.074 ID 124-31: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.484, -3.368, 0.007, 0.066 ID 125-33: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.595, -3.083, 0.004, 0.095 ID 126-37: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.504, -2.965, 0.046, 0.085 ID 127-40: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.576, -3.587, 0.046, 0.090 ID 128-48: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.584, -3.591, 0.045, 0.078 ID 129-49: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.569, -3.198, 0.010, 0.393 ID 130-50: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.550, -3.037, 0.042, 0.334 ID 131-53: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.537, -3.499, 0.022, 0.162 ID 132-55: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.542, -2.979, 0.025, 0.067 ID 133-59: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.495, -3.282, 0.020, 0.084 ID 134-61: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.676, -2.665, 0.020, 0.442 ID 135-63: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.495, -3.282, 0.021, 0.076 ID 136-64: * 28 12 60 Pbcn 2.25 4c 8d 8d 4c 4c , vol=418.3 ų 0.563, -3.126, 0.006, 0.086 WP #2: spg=60, count=1, dof=8, n_wps=6, wyckoff=[['4c'], ['8d', '4c', '4c'], ['4c'], ['4c']] [Pair 15/458] vol=418.1 ų, spg=108, dims= 6.163 11.010: 3 WP choices. WP #1: spg=108, count=1, dof=7, n_wps=5, wyckoff=[['4a'], ['8c', '8c'], ['4b'], ['4a']] ID 137-2: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.843, -3.317, 0.020, 0.075 25.113, 0.926, 0.756, -8.8, 3.7s ID 138-10: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.863, -3.328, 0.020, 0.085 14.430, 0.976, 0.250, -4.4, 4.2s ID 139-17: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.647, -2.644, 0.119, 0.062 ID 140-18: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.868, -3.315, 0.023, 0.104 15.603, 0.971, 0.292, -4.8, 3.7s ID 141-20: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.868, -3.318, 0.023, 0.082 19.263, 0.956, 0.445, -6.4, 4.0s ID 142-22: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.844, -3.317, 0.019, 0.073 26.452, 0.918, 0.838, -9.4, 3.8s ID 143-26: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.870, -3.317, 0.022, 0.129 15.712, 0.971, 0.296, -4.9, 3.6s ID 144-27: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.802, -3.420, 0.011, 0.139 12.985, 0.980, 0.202, -3.8, 3.3s ID 145-29: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.804, -3.421, 0.014, 0.057 18.875, 0.958, 0.427, -6.2, 3.1s ID 146-30: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.849, -3.331, 0.009, 0.068 15.649, 0.971, 0.293, -4.9, 3.8s ID 147-31: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.803, -3.421, 0.012, 0.097 16.087, 0.970, 0.310, -5.0, 3.7s ID 148-36: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.872, -3.322, 0.023, 0.351 22.774, 0.939, 0.622, -7.8, 3.2s ID 149-38: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.849, -3.332, 0.009, 0.080 15.738, 0.971, 0.297, -4.9, 3.3s ID 150-41: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.852, -3.330, 0.017, 0.066 13.401, 0.979, 0.215, -3.9, 3.0s ID 151-45: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.807, -3.401, 0.013, 0.185 15.273, 0.973, 0.280, -4.7, 4.1s ID 152-47: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.864, -3.327, 0.020, 0.097 14.894, 0.974, 0.266, -4.5, 4.1s ID 153-48: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.847, -3.328, 0.011, 0.060 19.229, 0.957, 0.443, -6.3, 3.6s ID 154-59: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.857, -3.329, 0.019, 0.046 14.435, 0.976, 0.250, -4.4, 3.2s ID 155-68: * 28 9 108 I4cm 2.25 4a 8c 8c 4b 4a , vol=418.1 ų 0.840, -3.317, 0.019, 0.077 26.497, 0.917, 0.841, -9.4, 6.2s WP #2: spg=108, count=1, dof=7, n_wps=5, wyckoff=[['4a'], ['8c', '8c'], ['4a'], ['4b']] ID 156-2: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.850, -2.899, 0.021, 0.085 22.511, 0.940, 0.607, -7.7, 3.2s ID 157-8: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.845, -2.866, 0.024, 0.195 37.901, 0.831, 1.721, -14.3, 5.2s ID 158-10: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.860, -2.789, 0.000, 0.033 19.366, 0.956, 0.449, -6.4, 3.8s ID 159-11: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.865, -2.783, 0.002, 0.094 22.289, 0.942, 0.595, -7.6, 2.6s ID 160-18: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.833, -2.870, 0.020, 0.100 54.124, 0.656, 3.510, -21.4, 10.5s ID 161-20: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.849, -2.899, 0.021, 0.083 18.429, 0.960, 0.407, -6.0, 3.2s ID 162-23: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.847, -2.871, 0.022, 0.306 52.428, 0.677, 3.294, -20.6, 2.5s ID 163-26: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.831, -2.614, 0.023, 0.078 18.341, 0.960, 0.403, -6.0, 4.0s ID 164-27: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.865, -2.786, 0.001, 0.068 22.422, 0.941, 0.602, -7.7, 2.8s ID 165-29: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.846, -2.871, 0.023, 0.065 52.451, 0.677, 3.297, -20.6, 2.2s ID 166-30: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.820, -2.863, 0.016, 0.202 60.249, 0.573, 4.350, -24.1, 2.0s ID 167-31: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.726, -2.476, 0.003, 0.086 ID 168-38: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.850, -2.775, 0.000, 0.067 21.720, 0.945, 0.565, -7.4, 3.7s ID 169-40: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.849, -2.787, 0.003, 0.077 21.651, 0.945, 0.562, -7.4, 2.8s ID 170-45: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.852, -2.784, 0.003, 0.143 18.621, 0.959, 0.416, -6.1, 2.5s ID 171-47: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.851, -2.785, 0.004, 0.154 17.913, 0.962, 0.384, -5.8, 2.6s ID 172-48: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.851, -2.899, 0.021, 0.078 18.401, 0.960, 0.406, -6.0, 3.3s ID 173-59: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.845, -2.775, 0.000, 0.078 23.371, 0.936, 0.655, -8.1, 4.0s ID 174-68: * 28 9 108 I4cm 2.25 4a 8c 8c 4a 4b , vol=418.1 ų 0.860, -2.788, 0.000, 0.042 18.018, 0.962, 0.389, -5.8, 4.0s WP #3: spg=108, count=1, dof=7, n_wps=5, wyckoff=[['4b'], ['8c', '8c'], ['4a'], ['4a']] ID 175-2: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.607, -3.742, 0.015, 0.263 ID 176-8: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.823, -3.576, 0.005, 0.430 13.754, 0.978, 0.227, -4.1, 5.3s ID 177-17: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.679, -2.438, 0.231, 0.090 ID 178-20: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.601, -3.747, 0.014, 0.364 ID 179-23: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.534, -3.221, 0.018, 0.150 ID 180-26: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.904, -3.811, 0.004, 0.068 5.493, 0.996, 0.036, -0.7, 2.7s [best-energy-ok] ID 181-30: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.723, -3.731, 0.007, 0.239 69.120, 0.438, 5.725, -28.1, 11.0s ID 182-36: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.599, -3.753, 0.008, 0.081 ID 183-40: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.829, -3.565, 0.012, 0.126 50.059, 0.705, 3.003, -19.6, 2.0s ID 184-41: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.768, -3.468, 0.038, 0.185 64.972, 0.504, 5.058, -26.2, 1.9s ID 185-59: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.737, -3.728, 0.005, 0.294 69.798, 0.427, 5.838, -28.4, 7.8s ID 186-68: * 28 9 108 I4cm 2.25 4b 8c 8c 4a 4a , vol=418.1 ų 0.892, -3.582, 0.003, 0.195 7.924, 0.993, 0.075, -1.7, 2.3s Metrics: Wr=5.4933, R2=0.9965, Chi2=0.0362, score=-0.7099, accepted=True, E=-3.8112, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.4933, R2=0.9965, Chi2=0.0362 Best structure saved to 0510/cifs/Match_ClF4NO_108.cif Accepted solution: spg=108, Wr=5.4933, R2=0.9965, Chi2=0.0362, score=-0.7099, E=-3.8112, dE=0.0000, Good fit found early: spg=108, R2=0.9965, Chi2=0.0362, dE_global=0.0000. Stopping search after pair 15/458 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 01.9s 2) Structure inference: 1h 13m 12.1s Total: 1h 24m 14.0s Best solution: spg=108, Wr=5.4933, R2=0.9965, Chi2=0.0362, score=-0.7099, E=-3.8112, dE=0.0000, Return best result in spg=108. Best inferred-SG score observed: -0.7099