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Ag2F6Li_150
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2F6Li
Crystal Systemtrigonal
Input SG150
Solved SG149
R20.9979
Chi20.0219
Rwp/Wr4.5163
Statusaccepted
Valid Structures10
Candidates205
Total Time7m 25.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs138
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
81 1 64 1001.4 0.0009 151 12 0.490 9.490 9.638 10.949 82 1 64 1001.4 0.0009 151 12 0.490 9.490 10.949 9.638 83 5 62 500.7 0.0007 571 8 0.501 5.477 9.638 9.484 84 5 62 500.7 0.0007 571 8 0.501 9.638 9.484 5.477 85 1 66 1001.9 0.0021 113 9 0.510 19.288 5.477 9.484 86 1 66 1001.9 0.0021 113 9 0.510 19.288 9.484 5.477 87 1 66 1001.9 0.0021 123 9 0.532 9.484 5.477 19.288 88 1 66 1001.9 0.0021 123 9 0.532 9.484 19.288 5.477 89 1 148 1127.1 0.0017 142 8 0.536 9.486 14.463 90 1 66 1001.9 0.0021 127 9 0.540 5.477 9.484 19.288 91 1 66 1001.9 0.0021 127 9 0.540 5.477 19.288 9.484 92 5 62 500.7 0.0007 675 8 0.545 9.638 5.477 9.484 93 1 64 1001.9 0.0021 136 9 0.559 19.288 5.477 9.484 94 1 64 1001.9 0.0021 136 9 0.559 19.288 9.484 5.477 95 1 163 626.2 0.0016 174 15 0.568 5.477 24.105 96 1 21 1001.4 0.0009 218 12 0.589 9.490 9.638 10.949 97 1 160 1127.1 0.0017 198 8 0.633 9.486 14.463 98 2 67 1001.4 0.0009 258 12 0.641 10.949 9.490 9.638 99 2 67 1001.4 0.0009 262 12 0.646 9.490 10.949 9.638 100 2 67 1001.4 0.0009 264 12 0.648 9.490 9.638 10.949 101 1 64 1001.9 0.0021 186 9 0.654 9.484 5.477 19.288 102 1 64 1001.9 0.0021 186 9 0.654 9.484 19.288 5.477 103 1 64 1001.9 0.0021 206 9 0.688 5.477 9.484 19.288 104 1 64 1001.9 0.0021 206 9 0.688 5.477 19.288 9.484 105 2 67 1001.9 0.0021 264 9 0.779 19.288 9.484 5.477 106 2 67 1001.9 0.0021 272 9 0.791 19.288 5.477 9.484 107 1 21 1001.9 0.0021 293 9 0.821 5.477 9.484 19.288 108 2 67 1001.9 0.0021 304 9 0.836 9.484 19.288 5.477 109 2 67 1001.9 0.0021 328 9 0.869 5.477 19.288 9.484 110 2 67 1001.9 0.0021 332 9 0.874 9.484 5.477 19.288 111 2 67 1001.9 0.0021 348 9 0.895 5.477 9.484 19.288 112 1 83 634.3 0.0178 80 13 0.955 4.819 27.320 113 1 163 751.1 0.0059 102 30 1.122 10.954 7.229 114 1 191 1500.0 0.0041 153 30 1.678 9.486 19.247 115 1 191 1391.3 0.0024 272 30 1.732 16.431 5.950 116 1 119 911.7 0.0437 216 10 2.390 6.711 20.246 117 1 191 1499.0 0.0089 170 30 2.409 10.934 14.479 118 1 66 1053.7 0.1236 116 9 2.721 20.272 5.477 9.490 119 1 66 1053.7 0.1236 116 9 2.721 20.272 9.490 5.477 120 1 21 786.0 0.0819 187 11 2.771 9.490 19.275 4.297 121 1 66 1053.7 0.1236 127 9 2.847 9.490 5.477 20.272 122 1 66 1053.7 0.1236 127 9 2.847 9.490 20.272 5.477 123 1 66 1053.7 0.1236 131 9 2.891 5.477 9.490 20.272 124 1 66 1053.7 0.1236 131 9 2.891 5.477 20.272 9.490 125 1 64 1053.7 0.1236 138 9 2.967 20.272 5.477 9.490 126 1 64 1053.7 0.1236 138 9 2.967 20.272 9.490 5.477 127 1 191 1391.6 0.0236 153 27 3.095 9.610 17.399 128 1 64 1053.7 0.1236 193 9 3.509 9.490 5.477 20.272 129 1 64 1053.7 0.1236 193 9 3.509 9.490 20.272 5.477 130 1 64 1053.7 0.1236 213 9 3.687 5.477 9.490 20.272 131 1 64 1053.7 0.1236 213 9 3.687 5.477 20.272 9.490 132 2 67 1053.7 0.1236 270 9 4.151 20.272 9.490 5.477 133 2 67 1053.7 0.1236 278 9 4.212 20.272 5.477 9.490 134 1 21 1053.7 0.1236 304 9 4.404 5.477 9.490 20.272 135 2 67 1053.7 0.1236 314 9 4.476 9.490 20.272 5.477 136 2 67 1053.7 0.1236 338 9 4.644 5.477 20.272 9.490 137 2 67 1053.7 0.1236 344 9 4.685 9.490 5.477 20.272 138 2 67 1053.7 0.1236 360 9 4.793 5.477 9.490 20.272 [Pair 1/138] vol=125.1 ų, spg=191, dims= 5.474 4.819: 1 WP choices. WP #1: spg=191, count=4, dof=2, n_wps=4, wyckoff=[['2e'], ['4h', '2d'], ['1a']] [Pair 2/138] vol=125.1 ų, spg=150, dims= 5.474 4.819: 1 WP choices. WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['2d'], ['3f', '3e'], ['1a']] ID 1-2: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.672, -2.817, 0.110, 0.088 ID 2-3: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.978, -3.547, 0.003, 0.095 4.516, 0.998, 0.022, -0.3, 9.5s [best-energy-ok] ID 3-4: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.972, -3.389, 0.008, 0.210 4.576, 0.998, 0.022, -0.3, 3.0s ID 4-5: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.639, -3.139, 0.011, 0.074 ID 5-8: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.971, -3.396, 0.029, 0.072 6.870, 0.995, 0.051, -1.3, 2.4s ID 6-9: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.639, -3.139, 0.011, 0.074 ID 7-12: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.971, -3.396, 0.029, 0.072 4.577, 0.998, 0.022, -0.3, 2.7s ID 8-13: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.618, -3.194, 0.004, 0.087 ID 9-14: * 9 5 150 P321 4.47 2d 3f 3e 1a , vol=125.1 ų 0.684, -2.817, 0.113, 0.051 Metrics: Wr=4.5163, R2=0.9979, Chi2=0.0219, score=-0.3141, accepted=True, E=-3.5472, dE=0.0000 Final refinement results: Wr=4.5163, R2=0.9979, Chi2=0.0219 Best structure saved to 0510/cifs/Match_Ag2F6Li_150.cif Accepted solution: spg=150, Wr=4.5163, R2=0.9979, Chi2=0.0219, score=-0.3141, E=-3.5472, dE=0.0000, Good fit found for spg=150, but skipping early stop because only 9 structures have been explored [Pair 3/138] vol=125.1 ų, spg=149, dims= 5.474 4.819: 1 WP choices. WP #1: spg=149, count=1, dof=3, n_wps=4, wyckoff=[['1f', '1c'], ['6l'], ['1b']] ID 10-4: * 9 5 149 P312 4.47 1f 1c 6l 1b , vol=125.1 ų 0.977, -3.562, 0.014, 0.066 4.733, 0.998, 0.024, -0.4, 2.8s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=4.7330, R2=0.9977, Chi2=0.0240, score=-0.4015, accepted=True, E=-3.5620, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.7330, R2=0.9977, Chi2=0.0240 Best structure saved to 0510/cifs/Match_Ag2F6Li_149.cif Accepted solution: spg=149, Wr=4.7330, R2=0.9977, Chi2=0.0240, score=-0.4015, E=-3.5620, dE=0.0000, Good fit found early: spg=149, R2=0.9977, Chi2=0.0240, dE_global=0.0000. Stopping search after pair 3/138 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 56.9s 2) Structure inference: 1m 28.9s Total: 7m 25.9s Best solution: spg=150, Wr=4.5163, R2=0.9979, Chi2=0.0219, score=-0.3141, E=-3.5472, dE=0.0148, Return best result in spg=150. Best inferred-SG score observed: -0.3141