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F6LiV2_136
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF6LiV2
Crystal Systemtetragonal
Input SG136
Solved SG136
R20.9979
Chi20.0352
Rwp/Wr4.3954
Statusaccepted
Valid Structures10
Candidates238
Total Time13m 03.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs157
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
91 1 66 994.9 0.0201 127 13 0.691 5.516 9.460 19.065 92 1 55 431.8 0.0264 198 17 0.719 4.770 18.970 4.771 93 1 55 431.8 0.0264 198 17 0.719 18.970 4.770 4.771 94 1 66 863.6 0.0291 106 15 0.729 18.970 9.541 4.771 95 1 66 863.6 0.0291 115 15 0.760 9.541 18.970 4.771 96 1 64 994.9 0.0212 206 9 0.760 5.516 9.460 19.065 97 1 64 863.6 0.0292 172 11 0.807 9.541 18.970 4.771 98 2 60 431.8 0.0311 254 16 0.846 4.770 18.970 4.771 99 2 67 863.4 0.0156 312 12 0.879 6.747 6.752 18.953 100 1 64 890.2 0.0339 151 14 0.910 9.460 11.038 8.525 101 2 67 863.6 0.0282 246 11 0.950 18.970 9.541 4.771 102 2 18 218.9 0.1118 142 27 0.964 9.353 5.483 4.267 103 2 67 863.6 0.0282 282 11 1.018 9.541 18.970 4.771 104 1 21 603.9 0.0929 164 11 1.046 13.256 13.505 3.374 105 1 21 994.9 0.0201 293 13 1.050 5.516 9.460 19.065 106 2 21 863.4 0.0152 462 12 1.059 6.747 6.752 18.953 107 2 67 994.9 0.0212 332 12 1.100 9.460 5.516 19.065 108 2 67 994.9 0.0212 348 12 1.126 5.516 9.460 19.065 109 1 66 1156.5 0.0573 114 15 1.149 18.761 7.231 8.525 110 1 58 592.5 0.1272 99 18 1.149 3.673 8.525 18.920 111 1 58 592.5 0.1272 99 18 1.149 8.525 3.673 18.920 112 1 66 1038.8 0.0540 121 17 1.161 11.104 5.493 17.029 113 1 66 1038.8 0.0540 127 17 1.190 5.493 11.104 17.029 114 1 66 1156.5 0.0573 125 15 1.203 7.231 18.761 8.525 115 1 21 1156.5 0.0204 238 19 1.227 18.761 7.231 8.525 116 1 66 1003.4 0.1101 113 12 1.247 19.308 9.460 5.493 117 1 191 1487.1 0.0176 170 26 1.288 10.953 14.314 118 2 67 867.9 0.0453 266 13 1.294 18.461 11.017 4.267 119 1 66 1003.4 0.1101 123 12 1.301 9.460 19.308 5.493 120 1 64 1038.8 0.0564 176 14 1.302 11.104 5.493 17.029 121 1 191 1332.1 0.0208 170 26 1.303 10.953 12.822 122 2 67 890.2 0.0339 252 18 1.323 11.038 9.460 8.525 123 2 67 890.2 0.0339 260 18 1.344 9.460 11.038 8.525 124 2 21 863.6 0.0277 378 15 1.352 18.970 9.541 4.771 125 2 67 867.9 0.0453 294 13 1.361 11.017 18.461 4.267 126 1 47 592.5 0.1272 145 18 1.390 3.673 18.920 8.525 127 1 47 592.5 0.1272 145 18 1.390 18.920 3.673 8.525 128 1 47 592.5 0.1272 145 18 1.390 3.673 8.525 18.920 129 1 47 592.5 0.1272 145 18 1.390 8.525 3.673 18.920 130 1 47 592.5 0.1272 145 18 1.390 8.525 18.920 3.673 131 1 47 592.5 0.1272 145 18 1.390 18.920 8.525 3.673 132 1 21 981.1 0.0393 216 19 1.400 8.525 17.057 6.747 133 2 21 890.2 0.0216 373 20 1.414 11.038 9.460 8.525 134 1 21 1052.6 0.0516 224 14 1.426 10.921 20.378 4.730 135 1 64 1038.8 0.0544 206 15 1.433 5.493 11.104 17.029 136 1 163 885.7 0.0850 108 26 1.488 10.953 8.525 137 2 67 874.4 0.0484 248 18 1.500 18.707 8.525 5.483 138 1 191 1488.8 0.0395 136 23 1.502 8.526 23.651 139 5 62 431.8 0.0266 806 19 1.535 4.770 4.771 18.970 140 1 58 592.5 0.1272 189 18 1.587 3.673 18.920 8.525 141 1 58 592.5 0.1272 189 18 1.587 18.920 3.673 8.525 142 1 21 1053.4 0.0440 249 18 1.589 5.493 20.270 9.460 143 2 67 874.4 0.0484 288 18 1.617 8.525 18.707 5.483 144 1 191 1315.7 0.0726 119 23 1.685 7.223 29.119 145 1 191 1492.1 0.0363 153 28 1.696 9.460 19.251 146 2 21 744.4 0.0554 357 17 1.706 9.460 14.324 5.493 147 1 58 592.5 0.1272 234 18 1.766 8.525 18.920 3.673 148 1 58 592.5 0.1272 234 18 1.766 18.920 8.525 3.673 149 2 21 867.9 0.0449 402 17 1.797 18.461 11.017 4.267 150 2 67 1038.8 0.0544 320 18 1.947 11.104 5.493 17.029 151 1 21 1038.8 0.0519 283 22 1.977 5.493 11.104 17.029 152 5 62 592.5 0.0442 547 23 1.989 8.525 18.920 3.673 153 2 67 1038.8 0.0544 344 18 2.018 5.493 11.104 17.029 154 2 21 874.4 0.0454 394 22 2.029 8.525 18.707 5.483 155 2 21 787.4 0.0820 393 16 2.094 15.565 4.965 10.189 156 5 62 592.5 0.0411 807 21 2.245 18.920 8.525 3.673 157 2 21 802.5 0.1208 382 20 2.704 8.525 17.057 5.519 [Pair 1/157] vol=215.3 ų, spg=136, dims= 4.771 9.457: 1 WP choices. WP #1: spg=136, count=4, dof=4, n_wps=4, wyckoff=[['8j', '4g'], ['2a'], ['4e']] ID 1-4: * 18 6 136 P42/mnm 3.44 8j 4g 2a 4e , vol=215.3 ų 0.943, -5.996, 0.003, 0.065 4.395, 0.998, 0.035, -0.3, 10.6s [best-energy-ok] ID 2-19: * 18 6 136 P42/mnm 3.44 8j 4g 2a 4e , vol=215.3 ų 0.944, -5.996, 0.002, 0.071 4.397, 0.998, 0.035, -0.3, 2.3s ID 3-20: * 18 6 136 P42/mnm 3.44 8j 4g 2a 4e , vol=215.3 ų 0.944, -5.996, 0.002, 0.053 4.396, 0.998, 0.035, -0.3, 2.4s Metrics: Wr=4.3954, R2=0.9979, Chi2=0.0352, score=-0.2684, accepted=True, E=-5.9963, dE=0.0001 Final refinement results: Wr=4.3954, R2=0.9979, Chi2=0.0352 Best structure saved to 0510/cifs/Match_F6LiV2_136.cif Accepted solution: spg=136, Wr=4.3954, R2=0.9979, Chi2=0.0352, score=-0.2684, E=-5.9963, dE=0.0001, Good fit found for spg=136, but skipping early stop because only 3 structures have been explored [Pair 2/157] vol=215.3 ų, spg=84, dims= 4.771 9.457: 1 WP choices. WP #1: spg=84, count=4, dof=7, n_wps=4, wyckoff=[['8k', '4j'], ['2e'], ['4j']] ID 4-2: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.431, -5.232, 0.170, 0.067 ID 5-3: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.506, -5.590, 0.047, 0.082 ID 6-8: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.505, -5.589, 0.046, 0.074 ID 7-12: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.410, -4.450, 0.090, 0.067 ID 8-15: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.546, -5.079, 0.134, 0.049 ID 9-18: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.361, -4.367, 0.162, 0.070 ID 10-19: * 18 9 84 P42/m 3.44 8k 4j 2e 4j , vol=215.3 ų 0.504, -5.590, 0.052, 0.087 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 21.1s 2) Structure inference: 1m 42.4s Total: 13m 03.5s Best solution: spg=136, Wr=4.3954, R2=0.9979, Chi2=0.0352, score=-0.2684, E=-5.9963, dE=0.0001, Return best result in spg=136. Best inferred-SG score observed: -0.2684