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CuF4K2_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuF4K2
Crystal Systemorthorhombic
Input SG65
Solved SG59
R20.9977
Chi20.062
Rwp/Wr4.321
Statusaccepted
Valid Structures17
Candidates272
Total Time8m 57.6s
Search Details
Phase 1 SGs78
Phase 2 Pairs158
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
98 1 60 861.0 0.0004 217 12 0.175 4.445 12.378 15.650 99 1 60 861.0 0.0004 217 12 0.175 12.378 4.445 15.650 100 1 55 861.0 0.0004 220 12 0.176 4.445 12.378 15.650 101 1 55 861.0 0.0004 220 12 0.176 12.378 4.445 15.650 102 9 63 430.5 0.0004 534 10 0.178 4.445 12.378 7.825 103 1 36 861.0 0.0004 231 12 0.180 12.378 4.445 15.650 104 6 62 430.5 0.0004 554 10 0.181 4.445 7.825 12.378 105 6 62 430.5 0.0004 554 10 0.181 12.378 7.825 4.445 106 1 46 861.0 0.0004 237 12 0.182 12.378 4.445 15.650 107 1 36 861.0 0.0004 263 12 0.192 4.445 12.378 15.650 108 6 62 430.5 0.0004 632 10 0.194 7.825 4.445 12.378 109 1 46 861.0 0.0004 285 12 0.200 4.445 12.378 15.650 110 1 50 861.3 0.0005 169 16 0.201 8.889 7.828 12.378 111 1 50 861.3 0.0005 170 16 0.202 7.828 8.889 12.378 112 1 20 861.3 0.0005 177 16 0.206 7.828 8.889 12.378 113 1 58 861.3 0.0005 182 16 0.209 8.889 12.378 7.828 114 1 58 861.3 0.0005 182 16 0.209 12.378 8.889 7.828 115 1 60 861.3 0.0005 189 16 0.213 12.378 7.828 8.889 116 1 61 861.3 0.0005 189 16 0.213 12.378 7.828 8.889 117 1 60 861.3 0.0005 189 16 0.213 7.828 8.889 12.378 118 1 61 861.3 0.0005 189 16 0.213 7.828 8.889 12.378 119 1 61 861.3 0.0005 189 16 0.213 8.889 12.378 7.828 120 1 55 861.3 0.0005 198 16 0.218 7.828 8.889 12.378 121 1 55 861.3 0.0005 198 16 0.218 8.889 7.828 12.378 122 1 36 861.3 0.0005 215 16 0.227 7.828 8.889 12.378 123 1 55 861.3 0.0005 228 16 0.233 8.889 12.378 7.828 124 1 55 861.3 0.0005 228 16 0.233 12.378 8.889 7.828 125 2 56 861.0 0.0004 433 12 0.247 4.445 12.378 15.650 126 2 56 861.0 0.0004 433 12 0.247 12.378 4.445 15.650 127 2 56 861.3 0.0005 367 16 0.296 7.828 12.378 8.889 128 2 56 861.3 0.0005 367 16 0.296 12.378 7.828 8.889 129 1 63 861.9 0.0015 194 17 0.338 7.828 24.775 4.444 130 1 61 861.9 0.0008 245 23 0.339 8.888 24.775 3.914 131 1 61 861.9 0.0008 245 23 0.339 24.775 3.914 8.888 132 1 61 861.9 0.0008 245 23 0.339 3.914 8.888 24.775 133 1 60 861.9 0.0008 245 25 0.353 3.914 8.888 24.775 134 1 50 861.9 0.0015 217 17 0.357 24.775 7.828 4.444 135 1 50 861.9 0.0015 218 17 0.358 24.775 8.888 3.914 136 1 50 861.9 0.0015 234 17 0.371 8.888 24.775 3.914 137 1 50 861.9 0.0015 234 17 0.371 7.828 24.775 4.444 138 1 58 861.9 0.0015 238 17 0.374 24.775 4.444 7.828 139 1 58 861.9 0.0015 238 17 0.374 4.444 24.775 7.828 140 1 20 861.9 0.0015 241 17 0.376 7.828 24.775 4.444 141 1 60 861.9 0.0015 245 17 0.379 7.828 24.775 4.444 142 1 60 861.9 0.0015 245 17 0.379 4.444 7.828 24.775 143 1 61 861.9 0.0015 245 17 0.379 7.828 24.775 4.444 144 1 61 861.9 0.0015 245 17 0.379 24.775 4.444 7.828 145 1 61 861.9 0.0015 245 17 0.379 4.444 7.828 24.775 146 1 36 861.9 0.0015 287 17 0.411 7.828 24.775 4.444 147 1 55 861.9 0.0015 308 17 0.425 24.775 4.444 7.828 148 1 55 861.9 0.0015 308 17 0.425 4.444 24.775 7.828 149 1 55 861.9 0.0015 326 17 0.438 7.828 24.775 4.444 150 1 55 861.9 0.0015 326 17 0.438 24.775 7.828 4.444 151 1 55 861.9 0.0015 332 17 0.442 8.888 24.775 3.914 152 1 55 861.9 0.0015 332 17 0.442 24.775 8.888 3.914 153 2 56 861.9 0.0015 503 17 0.544 7.828 4.444 24.775 154 2 56 861.9 0.0015 503 17 0.544 4.444 7.828 24.775 155 1 58 962.8 0.0079 244 18 0.805 24.733 4.445 8.758 156 1 58 962.8 0.0079 244 18 0.805 4.445 24.733 8.758 157 1 55 962.8 0.0066 312 28 1.046 24.733 4.445 8.758 158 1 55 962.8 0.0066 312 28 1.046 4.445 24.733 8.758 [Pair 1/158] vol=215.3 ų, spg=59, dims= 12.378 4.445 3.913: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] [Pair 2/158] vol=215.3 ų, spg=59, dims= 4.445 12.378 3.913: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']] ID 1-1: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.920, -4.223, 0.005, 0.091 4.761, 0.997, 0.075, -0.4, 11.2s [best-energy-ok] ID 2-6: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.765, -3.704, 0.030, 0.100 ID 3-8: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.709, -3.698, 0.027, 0.123 ID 4-9: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.967, -4.211, 0.000, 0.084 4.499, 0.997, 0.067, -0.3, 2.6s [best-energy-ok] ID 5-11: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.700, -3.682, 0.038, 0.074 ID 6-14: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.757, -3.707, 0.027, 0.084 ID 7-15: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.771, -3.703, 0.032, 0.095 ID 8-16: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.768, -3.702, 0.033, 0.086 ID 9-19: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.760, -3.704, 0.031, 0.081 ID 10-21: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.920, -4.223, 0.005, 0.091 4.761, 0.997, 0.075, -0.4, 3.8s ID 11-22: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.970, -4.210, 0.001, 0.099 4.321, 0.998, 0.062, -0.2, 3.1s [best-energy-ok] ID 12-23: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.948, -4.217, 0.003, 0.093 4.493, 0.998, 0.067, -0.3, 3.4s ID 13-28: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.953, -4.218, 0.003, 0.098 4.322, 0.998, 0.062, -0.2, 3.5s ID 14-30: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.966, -4.212, 0.001, 0.096 4.492, 0.998, 0.067, -0.3, 2.9s ID 15-32: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.781, -3.511, 0.043, 0.086 77.580, 0.256, 20.002, -34.6, 1.7s ID 16-37: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.950, -4.217, 0.002, 0.097 4.329, 0.998, 0.062, -0.2, 3.7s ID 17-39: * 14 10 59 Pmmn 3.36 2a 4e 2b 2a 4e , vol=215.3 ų 0.844, -4.232, 0.011, 0.072 68.373, 0.422, 15.536, -29.8, 1.9s Metrics: Wr=4.3210, R2=0.9977, Chi2=0.0620, score=-0.2443, accepted=True, E=-4.2099, dE=0.0221 Early stop: excellent solution found. Final refinement results: Wr=4.3210, R2=0.9977, Chi2=0.0620 Best structure saved to 0510/cifs/Match_CuF4K2_59.cif Accepted solution: spg=59, Wr=4.3210, R2=0.9977, Chi2=0.0620, score=-0.2443, E=-4.2099, dE=0.0221, Good fit found early: spg=59, R2=0.9977, Chi2=0.0620, dE_global=0.0221. Stopping search after pair 2/158 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 54.1s 2) Structure inference: 3m 03.5s Total: 8m 57.6s Best solution: spg=59, Wr=4.3210, R2=0.9977, Chi2=0.0620, score=-0.2443, E=-4.2099, dE=0.0221, Return best result in spg=59. Best inferred-SG score observed: -0.2443