Back to search page
LiO4Ti2_227
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaLiO4Ti2
Crystal Systemcubic
Input SG227
Solved SG88
R20.9981
Chi20.0241
Rwp/Wr4.2947
Statusaccepted
Valid Structures18
Candidates193
Total Time6m 30.8s
Search Details
Phase 1 SGs90
Phase 2 Pairs150
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
94 2 142 701.1 0.0006 86 17 0.458 5.987 19.561 95 1 88 701.1 0.0006 87 17 0.461 5.987 19.561 96 1 164 350.5 0.0011 66 28 0.462 6.912 8.471 97 1 169 530.1 0.0002 168 27 0.462 9.776 6.404 98 1 119 701.1 0.0006 102 15 0.471 8.466 9.781 99 4 141 350.5 0.0011 145 13 0.473 4.233 19.561 100 1 88 596.7 0.0017 75 10 0.476 10.373 5.545 101 2 108 350.5 0.0011 172 13 0.515 4.233 19.561 102 2 166 797.1 0.0004 196 12 0.543 7.920 14.671 103 1 152 530.0 0.0003 162 27 0.551 9.775 6.405 104 1 161 1352.7 0.0001 259 13 0.561 16.932 5.449 105 1 148 1352.7 0.0001 259 13 0.561 16.932 5.449 106 1 119 596.7 0.0017 90 13 0.587 10.373 5.545 107 1 166 910.7 0.0007 218 7 0.591 5.989 29.314 108 1 119 701.1 0.0006 144 17 0.593 5.987 19.561 109 1 82 701.1 0.0006 175 15 0.616 8.466 9.781 110 1 122 767.7 0.0009 125 14 0.625 11.970 5.358 111 1 160 797.1 0.0004 266 12 0.633 7.920 14.671 112 1 109 596.7 0.0017 105 13 0.634 10.373 5.545 113 1 109 701.1 0.0006 168 17 0.641 5.987 19.561 114 1 122 911.6 0.0008 125 14 0.669 5.987 25.435 115 1 82 701.1 0.0006 203 17 0.704 5.987 19.561 116 1 82 596.7 0.0017 175 13 0.818 10.373 5.545 117 1 167 1479.2 0.0009 116 15 0.873 10.790 14.671 118 1 160 910.7 0.0007 494 7 0.890 5.989 29.314 119 1 167 1491.5 0.0016 112 13 1.007 12.700 10.679 120 1 122 1215.4 0.0008 200 15 1.010 8.466 16.957 121 1 88 1215.4 0.0008 224 15 1.068 8.466 16.957 122 2 141 1215.4 0.0008 224 15 1.068 8.466 16.957 123 1 161 1479.2 0.0009 238 15 1.251 10.790 14.671 124 1 148 1479.2 0.0009 238 15 1.251 10.790 14.671 125 1 161 1491.5 0.0016 238 13 1.468 12.700 10.679 126 1 148 1491.5 0.0016 238 13 1.468 12.700 10.679 127 1 164 328.9 0.0949 48 26 2.215 8.814 4.888 128 1 167 1412.4 0.0170 114 16 2.825 13.393 9.092 129 1 164 353.4 0.1105 87 24 3.161 5.647 12.797 130 1 122 1112.5 0.0141 212 16 3.167 14.644 5.188 131 1 122 1292.9 0.0123 205 16 3.179 13.832 6.758 132 1 122 977.2 0.0346 120 16 3.200 9.781 10.215 133 1 88 1112.5 0.0141 231 16 3.305 14.644 5.188 134 2 141 1112.5 0.0141 231 16 3.305 14.644 5.188 135 1 88 1292.9 0.0123 224 16 3.323 13.832 6.758 136 2 141 1292.9 0.0123 224 16 3.323 13.832 6.758 137 1 122 1235.4 0.0299 212 11 3.789 8.076 18.942 138 1 167 1413.9 0.0381 130 14 3.912 19.561 4.267 139 1 167 1405.3 0.0415 116 15 3.937 14.068 8.199 140 1 161 1412.4 0.0170 245 16 4.141 13.393 9.092 141 1 148 1412.4 0.0170 245 16 4.141 13.393 9.092 142 1 173 449.6 0.0593 231 21 4.250 5.152 19.561 143 1 88 1278.0 0.0254 238 14 4.279 8.421 18.021 144 1 161 1405.3 0.0415 252 15 5.803 14.068 8.199 145 1 148 1405.3 0.0415 252 15 5.803 14.068 8.199 146 1 161 1413.9 0.0381 294 14 5.883 19.561 4.267 147 1 148 1413.9 0.0381 294 14 5.883 19.561 4.267 148 1 122 1386.8 0.1328 208 18 9.088 10.215 13.290 149 1 88 1386.8 0.1328 231 18 9.577 10.215 13.290 150 2 141 1386.8 0.1328 231 18 9.577 10.215 13.290 [Pair 1/150] vol=175.2 ų, spg=97, dims= 4.233 9.780: 1 WP choices. WP #1: spg=97, count=7, dof=1, n_wps=3, wyckoff=[['2a'], ['8j'], ['4c']] ID 1-3: * 14 3 97 I422 3.16 2a 8j 4c , vol=175.2 ų 0.434, -3.897, 0.084, 0.000 ID 2-4: * 14 3 97 I422 3.16 2a 8j 4c , vol=175.2 ų 0.434, -3.897, 0.084, 0.000 [Pair 2/150] vol=175.2 ų, spg=87, dims= 4.233 9.780: 1 WP choices. WP #1: spg=87, count=2, dof=2, n_wps=3, wyckoff=[['2b'], ['8h'], ['4d']] ID 3-3: * 14 4 87 I4/m 3.16 2b 8h 4d , vol=175.2 ų 0.441, -4.876, 0.112, 0.029 ID 4-4: * 14 4 87 I4/m 3.16 2b 8h 4d , vol=175.2 ų 0.441, -4.876, 0.112, 0.029 ID 5-5: * 14 4 87 I4/m 3.16 2b 8h 4d , vol=175.2 ų 0.402, -4.612, 0.183, 0.060 ID 6-8: * 14 4 87 I4/m 3.16 2b 8h 4d , vol=175.2 ų 0.402, -4.612, 0.183, 0.060 [Pair 3/150] vol=303.5 ų, spg=88, dims= 5.986 8.471: 1 WP choices. WP #1: spg=88, count=15, dof=3, n_wps=3, wyckoff=[['4b'], ['16f'], ['8c']] ID 7-6: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.937, -8.206, 0.000, 0.079 4.299, 0.998, 0.024, -0.2, 9.1s [best-energy-ok] ID 8-7: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.738, -6.536, 0.024, 0.044 ID 9-8: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.938, -8.206, 0.002, 0.067 4.886, 0.997, 0.031, -0.5, 3.1s ID 10-10: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.938, -8.206, 0.002, 0.099 4.295, 0.998, 0.024, -0.2, 2.5s [best-energy-ok] ID 11-11: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.937, -8.206, 0.003, 0.079 4.366, 0.998, 0.025, -0.3, 3.2s ID 12-12: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.937, -8.206, 0.005, 0.161 4.355, 0.998, 0.025, -0.2, 3.0s ID 13-13: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.938, -8.206, 0.002, 0.077 4.373, 0.998, 0.025, -0.3, 3.0s ID 14-14: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.937, -8.206, 0.001, 0.051 4.377, 0.998, 0.025, -0.3, 2.9s ID 15-15: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.937, -8.205, 0.005, 0.183 4.355, 0.998, 0.025, -0.2, 3.5s ID 16-16: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.739, -6.536, 0.024, 0.019 ID 17-17: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.938, -8.206, 0.003, 0.068 4.365, 0.998, 0.025, -0.3, 3.1s ID 18-18: * 28 5 88 I41/a 3.65 4b 16f 8c , vol=303.5 ų 0.937, -8.206, 0.002, 0.097 4.299, 0.998, 0.024, -0.2, 2.5s Metrics: Wr=4.2947, R2=0.9981, Chi2=0.0241, score=-0.2256, accepted=True, E=-8.2059, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.2947, R2=0.9981, Chi2=0.0241 Best structure saved to 0510/cifs/Match_LiO4Ti2_88.cif Accepted solution: spg=88, Wr=4.2947, R2=0.9981, Chi2=0.0241, score=-0.2256, E=-8.2059, dE=0.0002, Good fit found early: spg=88, R2=0.9981, Chi2=0.0241, dE_global=0.0002. Stopping search after pair 3/150 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 04.6s 2) Structure inference: 3m 26.2s Total: 6m 30.8s Best solution: spg=88, Wr=4.2947, R2=0.9981, Chi2=0.0241, score=-0.2256, E=-8.2059, dE=0.0002, Return best result in spg=88. Best inferred-SG score observed: -0.2256