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Fe6Ge4Li_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe6Ge4Li
Crystal Systemtrigonal
Input SG166
Solved SG148
R20.9986
Chi20.022
Rwp/Wr3.6281
Statusaccepted
Valid Structures26
Candidates222
Total Time16m 22.7s
Search Details
Phase 1 SGs159
Phase 2 Pairs139
Refined Structures13
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
85 2 59 291.0 0.0189 138 12 0.283 15.993 2.557 7.116 86 1 18 291.0 0.0189 141 12 0.286 7.116 2.557 15.993 87 2 59 278.2 0.0087 145 27 0.305 9.777 3.255 8.741 88 3 62 573.6 0.0011 414 24 0.306 5.049 15.956 7.119 89 3 58 307.3 0.0204 171 10 0.307 7.116 2.700 15.993 90 3 58 307.3 0.0204 171 10 0.307 2.700 7.116 15.993 91 2 59 307.3 0.0204 177 10 0.312 2.700 15.993 7.116 92 3 58 278.2 0.0087 171 24 0.314 8.741 9.777 3.255 93 3 58 278.2 0.0087 171 24 0.314 9.777 8.741 3.255 94 2 55 278.2 0.0093 170 23 0.314 8.741 9.777 3.255 95 2 55 278.2 0.0093 170 23 0.314 9.777 8.741 3.255 96 1 63 605.3 0.0087 110 17 0.315 7.120 15.952 5.329 97 3 58 291.0 0.0189 171 12 0.315 7.116 2.557 15.993 98 3 58 291.0 0.0189 171 12 0.315 2.557 7.116 15.993 99 2 59 278.2 0.0087 157 27 0.318 8.741 3.255 9.777 100 2 59 291.0 0.0189 177 12 0.321 2.557 15.993 7.116 101 2 59 278.2 0.0087 163 27 0.324 3.255 9.777 8.741 102 3 58 307.3 0.0204 195 10 0.327 15.993 2.700 7.116 103 3 58 307.3 0.0204 195 10 0.327 2.700 15.993 7.116 104 2 59 278.2 0.0087 172 27 0.333 3.255 8.741 9.777 105 3 58 291.0 0.0189 195 12 0.336 2.557 15.993 7.116 106 3 58 291.0 0.0189 195 12 0.336 15.993 2.557 7.116 107 3 58 307.3 0.0204 210 10 0.340 7.116 15.993 2.700 108 3 58 307.3 0.0204 210 10 0.340 15.993 7.116 2.700 109 3 58 291.0 0.0189 210 12 0.349 7.116 15.993 2.557 110 3 58 291.0 0.0189 210 12 0.349 15.993 7.116 2.557 111 1 52 605.3 0.0088 120 20 0.356 5.329 15.952 7.120 112 1 36 605.3 0.0087 141 17 0.356 15.952 7.120 5.329 113 2 59 307.3 0.0204 234 10 0.359 7.116 2.700 15.993 114 2 59 291.0 0.0189 234 12 0.369 7.116 2.557 15.993 115 2 59 307.3 0.0204 249 10 0.370 2.700 7.116 15.993 116 1 52 605.3 0.0088 130 20 0.371 15.952 5.329 7.120 117 2 59 291.0 0.0189 249 12 0.380 2.557 7.116 15.993 118 1 52 557.0 0.0101 142 20 0.392 19.570 8.743 3.255 119 3 62 573.6 0.0011 624 27 0.398 7.119 5.049 15.956 120 1 36 605.3 0.0087 181 17 0.404 7.120 15.952 5.329 121 1 56 605.3 0.0080 135 25 0.405 15.952 7.120 5.329 122 1 56 605.3 0.0080 135 25 0.405 7.120 15.952 5.329 123 1 52 605.3 0.0080 128 27 0.409 5.329 7.120 15.952 124 1 56 557.0 0.0101 150 21 0.412 3.255 8.743 19.570 125 1 56 557.0 0.0101 150 21 0.412 8.743 3.255 19.570 126 1 61 557.0 0.0102 150 21 0.414 3.255 19.570 8.743 127 1 61 557.0 0.0102 150 21 0.414 8.743 3.255 19.570 128 1 61 557.0 0.0102 150 21 0.414 19.570 8.743 3.255 129 1 60 557.0 0.0101 153 21 0.417 8.743 3.255 19.570 130 1 52 605.3 0.0080 130 29 0.427 7.120 5.329 15.952 131 1 60 557.0 0.0102 169 20 0.430 3.255 19.570 8.743 132 1 60 605.3 0.0080 142 27 0.431 15.952 7.120 5.329 133 1 60 605.3 0.0080 150 26 0.435 7.120 15.952 5.329 134 3 62 605.3 0.0088 414 20 0.661 5.329 15.952 7.120 135 3 62 605.3 0.0088 624 20 0.812 15.952 5.329 7.120 136 3 62 557.0 0.0101 642 22 0.873 19.570 8.743 3.255 137 3 62 605.3 0.0080 582 30 0.918 5.329 7.120 15.952 138 3 62 557.0 0.0097 747 24 0.968 8.743 3.255 19.570 139 3 62 557.0 0.0096 747 25 0.983 19.570 3.255 8.743 [Pair 1/139] vol=430.4 ų, spg=148, dims= 5.048 19.504: 1 WP choices. WP #1: spg=148, count=1, dof=5, n_wps=4, wyckoff=[['18f'], ['6c', '6c'], ['3b']] ID 1-4: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.982, -6.644, 0.003, 0.092 3.628, 0.999, 0.022, 0.0, 10.5s [best-energy-ok] ID 2-14: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.967, -6.255, 0.039, 0.093 4.356, 0.998, 0.032, -0.3, 4.0s ID 3-15: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.969, -6.255, 0.038, 0.087 4.427, 0.998, 0.033, -0.3, 3.2s ID 4-18: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.682, -6.413, 0.046, 0.077 ID 5-19: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.662, -6.413, 0.052, 0.094 ID 6-23: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.982, -6.644, 0.003, 0.100 3.726, 0.999, 0.023, 0.0, 2.9s ID 7-24: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.970, -6.255, 0.039, 0.095 4.357, 0.998, 0.032, -0.3, 3.6s ID 8-26: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.968, -6.255, 0.038, 0.067 4.342, 0.998, 0.032, -0.2, 4.4s ID 9-27: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.968, -6.255, 0.039, 0.087 4.357, 0.998, 0.032, -0.3, 4.2s ID 10-29: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.970, -6.255, 0.039, 0.069 4.357, 0.998, 0.032, -0.3, 3.7s ID 11-35: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.982, -6.644, 0.002, 0.071 3.664, 0.999, 0.022, 0.0, 3.3s ID 12-38: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.614, -6.166, 0.084, 0.099 ID 13-40: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.582, -6.151, 0.080, 0.086 ID 14-42: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.969, -6.255, 0.038, 0.084 4.286, 0.998, 0.031, -0.2, 3.7s ID 15-47: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.681, -6.414, 0.044, 0.080 ID 16-48: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.668, -6.413, 0.050, 0.095 ID 17-50: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.685, -5.782, 0.150, 0.095 ID 18-52: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.970, -6.254, 0.038, 0.072 4.348, 0.998, 0.032, -0.2, 4.1s ID 19-54: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.613, -6.166, 0.085, 0.028 ID 20-55: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.982, -6.645, 0.002, 0.052 3.649, 0.999, 0.022, 0.0, 3.0s ID 21-59: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.676, -6.414, 0.047, 0.050 ID 22-60: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.967, -6.255, 0.039, 0.076 4.356, 0.998, 0.032, -0.3, 3.9s ID 23-62: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.669, -6.413, 0.050, 0.097 ID 24-63: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.581, -6.151, 0.083, 0.097 ID 25-66: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.677, -6.413, 0.047, 0.079 ID 26-67: * 33 7 148 R-3 7.32 18f 6c 6c 3b , vol=430.4 ų 0.469, -4.721, 0.266, 0.083 Metrics: Wr=3.6281, R2=0.9986, Chi2=0.0220, score=0.0423, accepted=True, E=-6.6442, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.6281, R2=0.9986, Chi2=0.0220 Best structure saved to 0510/cifs/Match_Fe6Ge4Li_148.cif Accepted solution: spg=148, Wr=3.6281, R2=0.9986, Chi2=0.0220, score=0.0423, E=-6.6442, dE=0.0007, Good fit found early: spg=148, R2=0.9986, Chi2=0.0220, dE_global=0.0007. Stopping search after pair 1/139 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 51.2s 2) Structure inference: 7m 31.5s Total: 16m 22.7s Best solution: spg=148, Wr=3.6281, R2=0.9986, Chi2=0.0220, score=0.0423, E=-6.6442, dE=0.0007, Return best result in spg=148. Best inferred-SG score observed: 0.0423