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CuLiO2_58
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuLiO2
Crystal Systemorthorhombic
Input SG58
Solved SG58
R20.9972
Chi20.0262
Rwp/Wr5.0234
Statusaccepted
Valid Structures10
Candidates302
Total Time13m 43.7s
Search Details
Phase 1 SGs157
Phase 2 Pairs170
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
104 1 61 612.2 0.0156 224 24 2.404 7.416 16.042 5.146 105 1 61 612.2 0.0156 224 24 2.404 5.146 7.416 16.042 106 1 61 612.2 0.0156 224 24 2.404 16.042 5.146 7.416 107 1 58 588.9 0.0326 181 17 2.416 10.304 7.329 7.799 108 1 58 588.9 0.0326 181 17 2.416 10.304 7.799 7.329 109 1 58 588.9 0.0326 181 17 2.416 7.329 10.304 7.799 110 1 58 588.9 0.0326 181 17 2.416 7.799 10.304 7.329 111 1 74 571.5 0.0691 104 17 2.438 10.685 6.858 7.799 112 1 74 571.5 0.0691 104 17 2.438 6.858 10.685 7.799 113 1 61 588.9 0.0208 192 26 2.549 10.304 7.799 7.329 114 1 61 588.9 0.0208 192 26 2.549 7.329 10.304 7.799 115 1 61 588.9 0.0208 192 26 2.549 7.799 7.329 10.304 116 3 12 422.7 0.0432 408 9 2.564 8.134 21.376 2.666 65.740 117 1 12 365.4 0.1120 189 11 2.603 5.293 3.096 25.442 61.230 118 1 58 571.5 0.0424 157 20 2.660 6.858 7.799 10.685 119 1 58 571.5 0.0424 157 20 2.660 7.799 6.858 10.685 120 1 63 654.8 0.0427 244 11 2.692 5.341 5.152 23.797 121 4 5 331.9 0.0348 770 8 2.718 12.810 10.659 3.016 53.700 122 2 8 243.1 0.0887 448 9 2.718 17.314 2.726 5.604 66.790 123 1 58 575.0 0.0602 188 13 2.743 2.595 10.687 20.732 124 1 58 575.0 0.0602 188 13 2.743 10.687 2.595 20.732 125 1 63 662.2 0.0240 440 10 2.764 2.756 32.403 7.416 126 1 58 571.5 0.0424 172 20 2.784 10.685 6.858 7.799 127 1 58 571.5 0.0424 172 20 2.784 6.858 10.685 7.799 128 1 74 575.0 0.0602 196 13 2.801 2.595 10.687 20.732 129 1 74 575.0 0.0602 196 13 2.801 10.687 2.595 20.732 130 1 58 571.5 0.0424 177 20 2.824 10.685 7.799 6.858 131 1 58 571.5 0.0424 177 20 2.824 7.799 10.685 6.858 132 3 12 385.7 0.0535 368 12 2.889 7.423 19.459 2.673 87.580 133 5 15 505.2 0.0484 1068 3 3.002 8.201 2.573 26.477 64.730 134 1 58 435.1 0.0514 191 25 3.078 14.733 5.150 5.734 135 1 58 435.1 0.0514 191 25 3.078 5.150 14.733 5.734 136 1 58 575.0 0.0602 238 13 3.086 2.595 20.732 10.687 137 1 58 575.0 0.0602 238 13 3.086 20.732 2.595 10.687 138 11 12 331.9 0.0348 1000 8 3.097 12.810 10.659 3.016 53.700 139 5 57 304.4 0.0285 726 17 3.298 5.150 21.433 2.757 140 1 26 259.1 0.1543 252 15 3.321 2.450 7.416 14.262 141 1 58 575.0 0.0602 278 13 3.336 10.687 20.732 2.595 142 1 58 575.0 0.0602 278 13 3.336 20.732 10.687 2.595 143 1 26 259.1 0.1258 252 18 3.336 2.450 14.262 7.416 144 4 65 435.1 0.0953 234 15 3.421 14.733 5.734 5.150 145 1 63 810.8 0.0498 160 21 3.491 14.733 10.685 5.150 146 1 63 658.3 0.0343 312 18 3.517 4.741 22.585 6.148 147 1 92 553.3 0.0749 213 17 3.545 5.342 19.385 148 1 96 553.3 0.0749 232 17 3.700 5.342 19.385 149 1 86 553.3 0.0749 232 17 3.700 5.342 19.385 150 4 65 435.1 0.0953 288 15 3.795 5.734 14.733 5.150 151 3 15 661.9 0.0391 780 7 3.814 26.143 4.741 6.276 58.310 152 3 12 505.2 0.0477 1030 6 3.879 8.201 2.573 26.477 64.730 153 2 64 810.8 0.0503 308 14 4.017 14.733 10.685 5.150 154 1 58 553.0 0.0739 236 24 4.372 19.374 5.343 5.342 155 1 58 553.0 0.0739 236 24 4.372 5.343 19.374 5.342 156 3 12 541.0 0.0593 770 9 4.525 5.673 4.900 20.411 72.450 157 1 61 553.0 0.1222 232 18 4.621 5.342 19.374 5.343 158 1 61 553.0 0.1222 232 18 4.621 19.374 5.342 5.343 159 1 61 553.0 0.1222 232 18 4.621 5.342 5.343 19.374 160 4 12 434.7 0.0714 920 10 5.007 22.764 7.416 2.672 74.540 161 3 15 573.2 0.0819 696 10 5.283 5.698 18.837 5.350 86.560 162 2 64 1058.9 0.0276 568 17 5.368 4.862 20.378 10.688 163 4 62 435.1 0.0481 734 21 5.406 14.733 5.150 5.734 164 4 62 435.1 0.0514 734 24 5.916 14.733 5.734 5.150 165 4 55 435.1 0.0953 800 15 6.326 14.733 5.734 5.150 166 4 55 435.1 0.0953 800 15 6.326 5.734 14.733 5.150 167 2 64 913.4 0.0744 676 12 6.877 2.683 12.213 27.881 168 4 62 435.1 0.0764 734 25 7.069 5.150 5.734 14.733 169 4 55 435.1 0.0764 800 26 7.521 14.733 5.150 5.734 170 4 55 435.1 0.0764 800 26 7.521 5.150 14.733 5.734 [Pair 1/170] vol=75.8 ų, spg=58, dims= 5.340 5.150 2.757: 1 WP choices. WP #1: spg=58, count=2, dof=2, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 1-2: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.872, -4.941, 0.029, 0.056 24.327, 0.935, 0.615, -8.5, 8.9s [best-energy-ok] ID 2-3: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.905, -5.025, 0.002, 0.032 5.023, 0.997, 0.026, -0.5, 2.1s [best-energy-ok] ID 3-4: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.882, -4.825, 0.066, 0.139 9.334, 0.990, 0.090, -2.3, 1.9s ID 4-5: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.904, -5.023, 0.002, 0.071 5.023, 0.997, 0.026, -0.5, 2.2s [best-energy-ok] ID 5-6: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.872, -4.941, 0.032, 0.077 22.759, 0.943, 0.538, -7.8, 1.6s ID 6-7: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.754, -4.219, 0.256, 0.092 ID 7-9: * 8 5 58 Pnnm 4.49 2d 2b 4g , vol=75.8 ų 0.904, -5.023, 0.002, 0.071 5.023, 0.997, 0.026, -0.5, 2.0s Metrics: Wr=5.0234, R2=0.9972, Chi2=0.0262, score=-0.5187, accepted=True, E=-5.0234, dE=0.0011 Final refinement results: Wr=5.0234, R2=0.9972, Chi2=0.0262 Best structure saved to 0510/cifs/Match_CuLiO2_58.cif Accepted solution: spg=58, Wr=5.0234, R2=0.9972, Chi2=0.0262, score=-0.5187, E=-5.0234, dE=0.0011, Good fit found for spg=58, but skipping early stop because only 7 structures have been explored [Pair 2/170] vol=75.8 ų, spg=17, dims= 5.340 2.757 5.150: 1 WP choices. WP #1: spg=17, count=1, dof=4, n_wps=4, wyckoff=[['2a'], ['2c'], ['2d', '2b']] ID 8-1: * 8 7 17 P2221 4.49 2a 2c 2d 2b , vol=75.8 ų 0.833, -4.305, 0.220, 0.082 39.906, 0.826, 1.654, -15.1, 3.9s ID 9-3: * 8 7 17 P2221 4.49 2a 2c 2d 2b , vol=75.8 ų 0.836, -4.704, 0.039, 0.099 52.908, 0.694, 2.907, -20.7, 8.5s ID 10-4: * 8 7 17 P2221 4.49 2a 2c 2d 2b , vol=75.8 ų 0.830, -4.305, 0.214, 0.095 38.689, 0.837, 1.555, -14.5, 4.8s 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: 12m 04.6s 2) Structure inference: 1m 39.1s Total: 13m 43.7s Best solution: spg=58, Wr=5.0234, R2=0.9972, Chi2=0.0262, score=-0.5187, E=-5.0234, dE=0.0011, Return best result in spg=58. Best inferred-SG score observed: -0.5187