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CuF4Li2_64
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuF4Li2
Crystal Systemorthorhombic
Input SG64
Solved SG59
R20.9977
Chi20.025
Rwp/Wr4.6623
Statusaccepted
Valid Structures40
Candidates682
Total Time19m 53.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs485
Refined Structures32
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
475 2 56 815.0 0.0301 409 28 5.693 7.459 6.508 16.791 476 2 56 815.0 0.0301 409 28 5.693 6.508 7.459 16.791 477 1 58 815.0 0.1035 196 22 5.751 6.508 16.791 7.459 478 1 58 815.0 0.1035 196 22 5.751 16.791 6.508 7.459 479 1 58 815.0 0.1035 197 22 5.765 7.459 16.791 6.508 480 1 58 815.0 0.1035 197 22 5.765 16.791 7.459 6.508 481 1 46 815.0 0.1075 257 19 6.234 6.508 7.459 16.791 482 1 46 815.0 0.1198 251 18 6.271 7.459 6.508 16.791 483 1 161 1469.1 0.0821 252 14 6.444 10.127 16.540 484 1 148 1469.1 0.0821 252 14 6.444 10.127 16.540 485 2 122 986.5 0.1033 316 14 6.482 11.752 7.143 [Pair 1/485] vol=146.0 ų, spg=97, dims= 4.153 8.466: 1 WP choices. WP #1: spg=97, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['8j'], ['4c']] ID 1-3: * 14 3 97 I422 3.49 2a 8j 4c , vol=146.0 ų 0.785, -2.679, 0.090, 0.000 50.038, 0.731, 2.883, -19.5, 9.7s [best-energy-ok] ID 2-4: * 14 3 97 I422 3.49 2a 8j 4c , vol=146.0 ų 0.785, -2.679, 0.090, 0.000 50.038, 0.731, 2.883, -19.5, 1.4s Metrics: Wr=50.0384, R2=0.7306, Chi2=2.8829, score=-19.4960, accepted=False, E=-2.6785, dE=0.0000 Final refinement results: Wr=50.0384, R2=0.7306, Chi2=2.8829 Best structure saved to 0510/cifs/Match_CuF4Li2_97.cif [Pair 2/485] vol=146.0 ų, spg=87, dims= 4.153 8.466: 1 WP choices. WP #1: spg=87, count=2, dof=2, n_wps=3, wyckoff=[['2b'], ['8h'], ['4d']] [Pair 3/485] vol=146.0 ų, spg=82, dims= 4.153 8.466: 1 WP choices. WP #1: spg=82, count=2, dof=3, n_wps=4, wyckoff=[['2d'], ['8g'], ['2c', '2b']] ID 3-3: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.698, -4.344, 0.068, 0.071 ID 4-5: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.708, -3.196, 0.267, 0.053 ID 5-9: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.786, -3.263, 0.225, 0.058 46.542, 0.767, 2.494, -18.0, 1.6s ID 6-11: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.779, -3.135, 0.072, 0.024 ID 7-12: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.690, -3.308, 0.071, 0.087 ID 8-13: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.689, -3.308, 0.073, 0.079 ID 9-14: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.690, -3.308, 0.071, 0.087 ID 10-16: * 14 5 82 I-4 3.49 2d 8g 2c 2b , vol=146.0 ų 0.689, -3.308, 0.073, 0.079 [Pair 4/485] vol=146.0 ų, spg=58, dims= 4.152 4.154 8.464: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['2c'], ['4g', '4g'], ['4g']] [Pair 5/485] vol=146.0 ų, spg=121, dims= 4.153 8.466: 2 WP choices. WP #1: spg=121, count=3, dof=2, n_wps=3, wyckoff=[['2a'], ['8i'], ['4c']] ID 11-3: * 14 4 121 I-42m 3.49 2a 8i 4c , vol=146.0 ų 0.750, -3.981, 0.116, 0.059 59.076, 0.625, 4.018, -23.5, 1.4s ID 12-4: * 14 4 121 I-42m 3.49 2a 8i 4c , vol=146.0 ų 0.785, -2.679, 0.090, 0.000 50.038, 0.731, 2.883, -19.5, 1.5s ID 13-8: * 14 4 121 I-42m 3.49 2a 8i 4c , vol=146.0 ų 0.750, -3.981, 0.116, 0.059 58.325, 0.634, 3.917, -23.2, 1.5s ID 14-11: * 14 4 121 I-42m 3.49 2a 8i 4c , vol=146.0 ų 0.785, -2.679, 0.090, 0.000 50.038, 0.731, 2.883, -19.5, 1.3s WP #2: spg=121, count=5, dof=2, n_wps=3, wyckoff=[['2b'], ['8i'], ['4d']] ID 15-3: * 14 4 121 I-42m 3.49 2b 8i 4d , vol=146.0 ų 0.705, -4.346, 0.064, 0.053 53.927, 0.687, 3.348, -21.2, 1.6s [best-energy-ok] ID 16-4: * 14 4 121 I-42m 3.49 2b 8i 4d , vol=146.0 ų 0.800, -3.004, 0.223, 0.000 42.957, 0.801, 2.125, -16.4, 3.6s ID 17-8: * 14 4 121 I-42m 3.49 2b 8i 4d , vol=146.0 ų 0.705, -4.346, 0.064, 0.053 53.884, 0.688, 3.343, -21.2, 1.5s [best-energy-ok] ID 18-11: * 14 4 121 I-42m 3.49 2b 8i 4d , vol=146.0 ų 0.800, -3.004, 0.223, 0.000 42.957, 0.801, 2.125, -16.4, 3.5s Metrics: Wr=53.8838, R2=0.6877, Chi2=3.3430, score=-21.1906, accepted=False, E=-4.3464, dE=0.0000 Final refinement results: Wr=53.8838, R2=0.6877, Chi2=3.3430 Best structure saved to 0510/cifs/Match_CuF4Li2_121.cif [Pair 6/485] vol=146.0 ų, spg=59, dims= 8.464 4.152 4.154: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] [Pair 7/485] vol=146.0 ų, spg=79, dims= 4.153 8.466: 1 WP choices. WP #1: spg=79, count=1, dof=5, n_wps=3, wyckoff=[['2a'], ['8c'], ['4b']] ID 19-4: * 14 7 79 I4 3.49 2a 8c 4b , vol=146.0 ų 0.789, -3.515, 0.130, 0.068 56.866, 0.652, 3.723, -22.5, 1.0s ID 20-5: * 14 7 79 I4 3.49 2a 8c 4b , vol=146.0 ų 0.790, -3.515, 0.132, 0.099 56.701, 0.654, 3.702, -22.4, 1.0s ID 21-9: * 14 7 79 I4 3.49 2a 8c 4b , vol=146.0 ų 0.790, -3.516, 0.127, 0.040 56.598, 0.655, 3.688, -22.4, 0.9s ID 22-20: * 14 7 79 I4 3.49 2a 8c 4b , vol=146.0 ų 0.790, -3.516, 0.127, 0.040 55.480, 0.669, 3.544, -21.9, 1.1s ID 23-29: * 14 7 79 I4 3.49 2a 8c 4b , vol=146.0 ų 0.790, -3.515, 0.132, 0.099 56.701, 0.654, 3.702, -22.4, 1.0s ID 24-30: * 14 7 79 I4 3.49 2a 8c 4b , vol=146.0 ų 0.789, -3.515, 0.130, 0.068 55.753, 0.666, 3.579, -22.0, 1.0s [Pair 8/485] vol=146.0 ų, spg=59, dims= 4.152 8.464 4.154: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] ID 25-1: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.004, 0.077 4.667, 0.998, 0.025, -0.4, 2.8s [best-energy-ok] ID 26-5: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.518, 0.004, 0.070 4.666, 0.998, 0.025, -0.4, 2.7s [best-energy-ok] ID 27-6: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.929, -4.517, 0.002, 0.060 4.669, 0.998, 0.025, -0.4, 2.6s ID 28-14: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.931, -4.516, 0.005, 0.078 4.667, 0.998, 0.025, -0.4, 2.6s ID 29-15: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.929, -4.518, 0.003, 0.065 4.667, 0.998, 0.025, -0.4, 2.5s ID 30-17: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.004, 0.089 4.665, 0.998, 0.025, -0.4, 2.3s [best-energy-ok] ID 31-18: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.005, 0.083 4.666, 0.998, 0.025, -0.4, 2.5s ID 32-19: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.765, -3.483, 0.117, 0.037 ID 33-21: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.004, 0.097 4.664, 0.998, 0.025, -0.4, 2.4s [best-energy-ok] ID 34-22: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.003, 0.081 4.662, 0.998, 0.025, -0.4, 2.3s [best-energy-ok] ID 35-23: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.894, -4.448, 0.003, 0.450 4.677, 0.998, 0.025, -0.4, 3.8s ID 36-24: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.004, 0.078 4.665, 0.998, 0.025, -0.4, 2.8s ID 37-28: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.002, 0.096 4.666, 0.998, 0.025, -0.4, 2.5s ID 38-30: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.004, 0.074 4.666, 0.998, 0.025, -0.4, 2.7s ID 39-32: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.930, -4.517, 0.003, 0.071 4.669, 0.998, 0.025, -0.4, 9.9s ID 40-33: * 14 10 59 Pmmn 3.49 2a 4e 2b 2a 4e , vol=146.0 ų 0.931, -4.516, 0.004, 0.093 4.666, 0.998, 0.025, -0.4, 2.6s Metrics: Wr=4.6623, R2=0.9977, Chi2=0.0250, score=-0.3734, accepted=True, E=-4.5165, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=4.6623, R2=0.9977, Chi2=0.0250 Best structure saved to 0510/cifs/Match_CuF4Li2_59.cif Accepted solution: spg=59, Wr=4.6623, R2=0.9977, Chi2=0.0250, score=-0.3734, E=-4.5165, dE=0.0011, Good fit found early: spg=59, R2=0.9977, Chi2=0.0250, dE_global=0.0011. Stopping search after pair 8/485 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 52.4s 2) Structure inference: 8m 01.1s Total: 19m 53.5s Best solution: spg=59, Wr=4.6623, R2=0.9977, Chi2=0.0250, score=-0.3734, E=-4.5165, dE=0.0011, Return best result in spg=59. Best inferred-SG score observed: -0.3734