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CuF4K2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuF4K2
Crystal Systemtetragonal
Input SG139
Solved SG59
R20.9983
Chi20.0477
Rwp/Wr3.8691
Statusaccepted
Valid Structures92
Candidates700
Total Time22m 11.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs455
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 5/455] vol=222.8 ų, spg=59, dims= 13.019 4.137 4.137: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] [Pair 6/455] vol=222.8 ų, spg=121, dims= 4.137 13.017: 2 WP choices. WP #1: spg=121, count=3, dof=2, n_wps=3, wyckoff=[['2a'], ['8i'], ['4c']] ID 20-3: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.588, -2.148, 0.170, 0.255 ID 21-4: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.564, -2.153, 0.186, 0.246 ID 22-8: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.573, -2.156, 0.175, 0.040 ID 23-11: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.573, -2.157, 0.176, 0.053 ID 24-12: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.588, -2.148, 0.170, 0.255 ID 25-15: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.572, -2.155, 0.174, 0.063 ID 26-16: * 14 4 121 I-42m 3.25 2a 8i 4c , vol=222.8 ų 0.590, -2.154, 0.166, 0.067 WP #2: spg=121, count=5, dof=2, n_wps=3, wyckoff=[['2b'], ['8i'], ['4d']] ID 27-3: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.376, -3.724, 0.059, 0.072 ID 28-4: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.379, -3.723, 0.058, 0.197 ID 29-7: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.413, -2.332, 0.294, 0.008 ID 30-8: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.379, -3.724, 0.056, 0.053 ID 31-11: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.378, -3.724, 0.057, 0.056 ID 32-12: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.376, -3.724, 0.059, 0.072 ID 33-15: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.381, -3.724, 0.054, 0.042 ID 34-16: * 14 4 121 I-42m 3.25 2b 8i 4d , vol=222.8 ų 0.378, -3.724, 0.057, 0.043 [Pair 7/455] vol=222.8 ų, spg=79, dims= 4.137 13.017: 1 WP choices. WP #1: spg=79, count=1, dof=5, n_wps=3, wyckoff=[['2a'], ['8c'], ['4b']] ID 35-2: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.566, -1.793, 0.187, 0.091 ID 36-3: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.679, -1.610, 0.178, 0.060 ID 37-4: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.542, -2.820, 0.105, 0.086 ID 38-5: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.540, -2.821, 0.101, 0.087 ID 39-8: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.681, -1.610, 0.178, 0.091 ID 40-9: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.541, -2.821, 0.103, 0.077 ID 41-10: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.566, -1.793, 0.187, 0.086 ID 42-11: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.567, -1.793, 0.186, 0.078 ID 43-12: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.565, -1.792, 0.187, 0.096 ID 44-13: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.684, -1.610, 0.177, 0.087 ID 45-14: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.680, -1.610, 0.177, 0.070 ID 46-15: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.568, -1.793, 0.185, 0.064 ID 47-18: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.566, -1.793, 0.186, 0.072 ID 48-19: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.680, -1.610, 0.177, 0.070 ID 49-20: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.541, -2.821, 0.104, 0.078 ID 50-22: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.566, -1.793, 0.186, 0.069 ID 51-23: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.567, -1.793, 0.185, 0.043 ID 52-24: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.684, -1.610, 0.178, 0.097 ID 53-27: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.676, -1.610, 0.179, 0.093 ID 54-29: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.567, 2.617, 0.265, 0.448 ID 55-30: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.542, -2.820, 0.105, 0.099 ID 56-31: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.565, -1.792, 0.187, 0.099 ID 57-32: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.684, -1.610, 0.178, 0.097 ID 58-33: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.679, -1.610, 0.178, 0.060 ID 59-34: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.561, -1.789, 0.192, 0.400 ID 60-35: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.684, -1.610, 0.178, 0.097 ID 61-36: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.684, -1.610, 0.176, 0.096 ID 62-37: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.567, -1.793, 0.185, 0.076 ID 63-38: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.678, -1.610, 0.177, 0.071 ID 64-40: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.540, -2.821, 0.102, 0.021 ID 65-41: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.565, -1.792, 0.187, 0.099 ID 66-42: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.679, -1.609, 0.180, 0.121 ID 67-44: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.540, -2.820, 0.103, 0.085 ID 68-45: * 14 7 79 I4 3.25 2a 8c 4b , vol=222.8 ų 0.542, -2.820, 0.104, 0.084 [Pair 8/455] vol=222.8 ų, spg=59, dims= 4.137 13.019 4.137: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] ID 69-5: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.515, -3.737, 0.000, 0.072 ID 70-6: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.503, -3.741, 0.003, 0.095 ID 71-11: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.749, -3.670, 0.027, 0.084 76.914, 0.317, 18.837, -34.1, 16.7s ID 72-14: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.717, -3.779, 0.011, 0.076 82.096, 0.222, 21.460, -36.8, 1.4s [best-energy-ok] ID 73-15: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.771, -3.785, 0.007, 0.067 78.652, 0.286, 19.698, -35.0, 1.5s [best-energy-ok] ID 74-16: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.458, -3.888, 0.042, 0.093 ID 75-17: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.810, -3.785, 0.006, 0.089 74.759, 0.355, 17.796, -32.9, 1.3s ID 76-18: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.461, -3.888, 0.043, 0.072 ID 77-21: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.962, -4.256, 0.001, 0.088 3.881, 0.998, 0.048, -0.1, 3.1s [best-energy-ok] ID 78-22: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.962, -4.256, 0.002, 0.083 3.886, 0.998, 0.048, -0.1, 2.6s ID 79-23: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.874, -4.209, 0.001, 0.117 68.341, 0.461, 14.872, -29.6, 1.5s ID 80-24: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.841, -4.204, 0.000, 0.077 71.911, 0.403, 16.466, -31.5, 1.7s ID 81-28: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.803, -3.795, 0.027, 0.061 74.836, 0.354, 17.833, -33.0, 1.8s ID 82-30: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.683, -3.752, 0.081, 0.089 ID 83-32: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.589, -3.760, 0.015, 0.090 ID 84-33: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.961, -4.253, 0.003, 0.061 3.933, 0.998, 0.049, -0.1, 3.1s ID 85-35: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.801, -3.755, 0.010, 0.094 68.777, 0.454, 15.062, -29.8, 1.6s ID 86-36: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.961, -4.254, 0.002, 0.077 3.908, 0.998, 0.049, -0.1, 3.3s ID 87-37: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.961, -4.258, 0.001, 0.076 3.869, 0.998, 0.048, -0.1, 2.8s [best-energy-ok] ID 88-40: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.842, -3.669, 0.046, 0.093 59.020, 0.598, 11.092, -24.9, 1.6s ID 89-41: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.831, -3.781, 0.006, 0.081 71.400, 0.412, 16.233, -31.2, 1.5s ID 90-42: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.820, -3.768, 0.009, 0.439 72.015, 0.401, 16.513, -31.5, 1.3s ID 91-45: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.457, -3.888, 0.042, 0.099 ID 92-46: * 14 10 59 Pmmn 3.25 2a 4e 2b 2a 4e , vol=222.8 ų 0.816, -3.792, 0.013, 0.021 80.939, 0.244, 20.860, -36.2, 1.5s Metrics: Wr=3.8691, R2=0.9983, Chi2=0.0477, score=-0.0597, accepted=True, E=-4.2579, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8691, R2=0.9983, Chi2=0.0477 Best structure saved to 0510/cifs/Match_CuF4K2_59.cif Accepted solution: spg=59, Wr=3.8691, R2=0.9983, Chi2=0.0477, score=-0.0597, E=-4.2579, dE=0.0000, Good fit found early: spg=59, R2=0.9983, Chi2=0.0477, dE_global=0.0000. Stopping search after pair 8/455 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 17.4s 2) Structure inference: 11m 53.8s Total: 22m 11.2s Best solution: spg=59, Wr=3.8691, R2=0.9983, Chi2=0.0477, score=-0.0597, E=-4.2579, dE=0.0000, Return best result in spg=59. Best inferred-SG score observed: -0.0597