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Ba2KNb3O9_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBa2KNb3O9
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9971
Chi20.0293
Rwp/Wr5.3295
Statusaccepted
Valid Structures11
Candidates204
Total Time29m 30.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs179
Refined Structures9
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
115 1 57 780.1 0.0002 226 22 0.240 5.403 14.276 10.113 116 1 62 780.1 0.0002 230 22 0.242 5.403 10.113 14.276 117 1 62 780.1 0.0002 230 22 0.242 14.276 10.113 5.403 118 1 62 843.4 0.0002 230 19 0.244 14.271 10.127 5.836 119 1 57 780.1 0.0002 235 22 0.245 14.276 5.403 10.113 120 1 25 194.9 0.0012 165 26 0.248 2.702 5.052 14.276 121 1 35 390.0 0.0012 101 22 0.253 5.403 10.113 7.138 122 1 62 780.1 0.0002 260 22 0.257 10.113 5.403 14.276 123 2 63 843.4 0.0002 257 19 0.257 5.836 10.127 14.271 124 1 62 843.4 0.0002 260 19 0.259 14.271 5.836 10.127 125 1 18 376.9 0.0013 147 15 0.259 8.251 6.398 7.138 126 2 63 780.1 0.0002 277 22 0.266 5.403 14.276 10.113 127 1 35 396.9 0.0019 138 12 0.269 2.751 14.276 10.105 128 1 35 440.6 0.0014 116 17 0.270 4.308 14.326 7.138 129 1 35 404.7 0.0014 130 16 0.273 10.113 2.804 14.276 130 1 57 842.5 0.0002 226 19 0.274 5.836 14.276 10.113 131 1 62 842.5 0.0002 230 19 0.276 5.836 10.113 14.276 132 1 57 842.5 0.0002 235 19 0.279 14.276 5.836 10.113 133 1 57 842.5 0.0002 251 19 0.289 10.113 14.276 5.836 134 1 57 842.5 0.0002 255 19 0.291 14.276 10.113 5.836 135 1 18 396.9 0.0019 162 12 0.291 10.105 14.276 2.751 136 1 62 842.5 0.0002 260 19 0.294 10.113 5.836 14.276 137 1 35 404.7 0.0014 154 16 0.297 2.804 10.113 14.276 138 1 62 779.9 0.0008 206 10 0.302 5.402 14.276 10.113 139 2 63 779.9 0.0008 207 10 0.303 10.113 5.402 14.276 140 1 57 779.9 0.0008 210 10 0.305 5.402 10.113 14.276 141 2 63 779.9 0.0008 212 10 0.307 14.276 10.113 5.402 142 1 57 779.9 0.0008 215 10 0.309 10.113 5.402 14.276 143 1 18 390.0 0.0012 153 22 0.311 10.113 5.403 7.138 144 1 165 1263.9 0.0001 238 27 0.325 10.108 14.285 145 1 18 404.7 0.0014 186 16 0.326 14.276 2.804 10.113 146 1 18 440.6 0.0014 171 17 0.327 4.308 14.326 7.138 147 1 57 779.9 0.0008 251 10 0.334 10.113 14.276 5.402 148 2 63 779.9 0.0008 252 10 0.334 10.113 14.276 5.402 149 1 57 779.9 0.0008 255 10 0.336 14.276 10.113 5.402 150 1 18 404.7 0.0014 198 16 0.337 10.113 2.804 14.276 151 2 63 779.9 0.0008 257 10 0.338 5.402 10.113 14.276 152 1 25 311.1 0.0022 165 18 0.339 4.309 5.056 14.276 153 1 62 779.9 0.0008 260 10 0.340 14.276 5.402 10.113 154 1 35 440.8 0.0025 134 17 0.370 10.113 3.047 14.303 155 1 35 440.8 0.0025 155 17 0.398 3.047 10.113 14.303 156 1 18 492.9 0.0019 165 21 0.433 6.395 14.276 5.399 157 1 18 492.9 0.0019 168 21 0.436 5.399 14.276 6.395 158 1 18 440.8 0.0025 192 17 0.443 3.047 14.303 10.113 159 1 18 440.8 0.0025 204 17 0.456 3.047 10.113 14.303 160 1 18 492.9 0.0019 192 21 0.467 6.395 5.399 14.276 161 1 71 923.3 0.0013 124 26 0.493 14.276 10.105 6.400 162 1 71 923.3 0.0013 128 26 0.500 10.105 14.276 6.400 163 1 71 923.3 0.0013 136 26 0.516 14.276 6.400 10.105 164 1 71 923.3 0.0013 144 26 0.531 6.400 14.276 10.105 165 1 71 923.3 0.0013 152 26 0.545 10.105 6.400 14.276 166 1 71 923.3 0.0013 156 26 0.552 6.400 10.105 14.276 167 1 165 1192.4 0.0005 252 30 0.571 8.251 20.225 168 1 71 899.9 0.0551 121 22 1.956 14.276 11.098 5.680 169 1 71 899.9 0.0551 124 22 1.980 11.098 14.276 5.680 170 1 71 899.9 0.0551 139 22 2.096 14.276 5.680 11.098 171 1 71 899.9 0.0551 148 22 2.163 5.680 14.276 11.098 172 1 71 899.9 0.0551 151 22 2.185 11.098 5.680 14.276 173 1 71 899.9 0.0551 157 22 2.228 5.680 11.098 14.276 174 1 62 899.9 0.0551 216 22 2.613 5.680 14.276 11.098 175 1 62 899.9 0.0551 216 22 2.613 11.098 14.276 5.680 176 1 57 899.9 0.0551 219 22 2.631 5.680 11.098 14.276 177 1 57 899.9 0.0551 225 22 2.667 11.098 5.680 14.276 178 1 62 899.9 0.0551 234 22 2.720 14.276 11.098 5.680 179 1 62 899.9 0.0551 270 22 2.922 14.276 5.680 11.098 [Pair 1/179] vol=421.5 ų, spg=65, dims= 10.119 5.836 7.138: 1 WP choices. WP #1: spg=65, count=1, dof=5, n_wps=8, wyckoff=[['4j'], ['2c'], ['4i', '2a'], ['8p', '4j', '4e', '2d']] [Pair 2/179] vol=210.6 ų, spg=164, dims= 5.836 7.142: 2 WP choices. WP #1: spg=164, count=1, dof=4, n_wps=6, wyckoff=[['2d'], ['1b'], ['2d', '1a'], ['6i', '3e']] ID 1-2: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.976, -6.406, 0.185, 0.151 13.372, 0.982, 0.184, -3.9, 11.7s [best-energy-ok] ID 2-3: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.851, -4.422, 0.014, 0.163 50.015, 0.746, 2.577, -19.4, 7.0s ID 3-4: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.984, -7.396, 0.054, 0.346 5.329, 0.997, 0.029, -0.6, 3.2s [best-energy-ok] ID 4-5: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.981, -6.669, 0.096, 0.070 12.485, 0.984, 0.161, -3.6, 2.7s Refinement failed; continuing search without refined metrics. ID 5-8: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.878, -5.680, 0.295, 0.184 [refine-failed] ID 6-9: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.983, -7.398, 0.057, 0.100 5.330, 0.997, 0.029, -0.6, 10.1s Refinement failed; continuing search without refined metrics. ID 7-12: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.882, -5.681, 0.297, 0.093 [refine-failed] ID 8-17: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.855, -4.422, 0.020, 0.235 19.650, 0.961, 0.398, -6.5, 27.4s ID 9-19: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.981, -6.669, 0.099, 0.082 9.855, 0.990, 0.100, -2.5, 3.0s ID 10-20: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.980, -6.669, 0.097, 0.090 12.539, 0.984, 0.162, -3.6, 2.8s ID 11-25: * 15 6 164 P-3m1 5.81 2d 1b 2d 1a 6i 3e , vol=210.6 ų 0.981, -7.399, 0.058, 0.080 5.338, 0.997, 0.029, -0.6, 2.9s Metrics: Wr=5.3295, R2=0.9971, Chi2=0.0293, score=-0.6420, accepted=True, E=-7.3963, dE=0.0025 Early stop: excellent solution found. Final refinement results: Wr=5.3295, R2=0.9971, Chi2=0.0293 Best structure saved to 0510/cifs/Match_Ba2KNb3O9_164.cif Accepted solution: spg=164, Wr=5.3295, R2=0.9971, Chi2=0.0293, score=-0.6420, E=-7.3963, dE=0.0025, Good fit found early: spg=164, R2=0.9971, Chi2=0.0293, dE_global=0.0025. Stopping search after pair 2/179 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 04.3s 2) Structure inference: 20m 25.7s Total: 29m 30.0s Best solution: spg=164, Wr=5.3295, R2=0.9971, Chi2=0.0293, score=-0.6420, E=-7.3963, dE=0.0025, Return best result in spg=164. Best inferred-SG score observed: -0.6420