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Eads float64 -2 0.22 | Bader-charge float64 -1.58 -0.98 | Ave-O2p-up float64 -2.56 -1.55 | Ave-O2p-down float64 -2.44 -1.47 | Ave-diff-EN float64 0.31 2.06 | Ave-diff-IE float64 1.2 5.98 | BLVE Neighbor 1 float64 0.17 1.1 | BLVE Neighbor 2 float64 0.17 1.09 | BLVE Neighbor 3 float64 0.17 1.1 | BLVE Neighbor 4 float64 0.17 1.09 | BLVE Neighbor 5 float64 0.17 1.09 | Freq Ni int64 0 4 | Freq Mg int64 0 4 | Freq Cu int64 0 4 | Freq Zn int64 0 4 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
-0.225862 | -1.343006 | -1.936702 | -1.838248 | 1.822 | 5.6248 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-0.661859 | -1.255101 | -2.14125 | -2.020818 | 1.704 | 5.6088 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.428172 | -1.343006 | -1.96313 | -1.875873 | 1.704 | 5.6088 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-0.549913 | -1.255101 | -2.132857 | -2.03911 | 1.772 | 5.9584 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-1.541096 | -1.255101 | -2.137748 | -2.017025 | 1.824 | 5.6076 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.26077 | -1.343006 | -1.938173 | -1.834259 | 1.636 | 5.2592 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-0.564043 | -1.255101 | -2.136905 | -2.043993 | 1.704 | 5.6088 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.545515 | -1.343006 | -1.958208 | -1.878843 | 1.822 | 5.6248 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-0.223765 | -1.343006 | -1.942998 | -1.856067 | 1.756 | 5.258 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-1.278269 | -1.255101 | -2.142218 | -2.031413 | 1.704 | 5.6088 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.311593 | -1.343006 | -1.936913 | -1.841929 | 1.822 | 5.6248 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-1.544919 | -1.255101 | -2.134654 | -2.019834 | 1.704 | 5.6088 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.744123 | -1.255101 | -2.138577 | -2.032941 | 1.704 | 5.6088 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.379491 | -1.343006 | -1.935093 | -1.84828 | 1.822 | 5.6248 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-0.571026 | -1.255101 | -2.136124 | -2.022813 | 1.772 | 5.9584 | 1.0525 | 0.2107 | 1.0525 | 0.2107 | 0.190909 | 2 | 2 | 1 | 0 |
-0.546352 | -1.343006 | -1.94033 | -1.845157 | 1.704 | 5.6088 | 0.2105 | 1.0535 | 0.2105 | 1.0535 | 0.176083 | 2 | 2 | 0 | 1 |
-0.770392 | -1.161777 | -2.297803 | -2.242119 | 1.688 | 4.9084 | 0.185545 | 0.175667 | 0.18375 | 0.174667 | 0.2106 | 1 | 0 | 1 | 3 |
-0.181404 | -1.368275 | -2.045068 | -1.999875 | 1.994 | 5.2728 | 0.178833 | 0.177 | 0.17675 | 1.063 | 1.0795 | 0 | 2 | 0 | 3 |
-0.061863 | -1.216939 | -2.533939 | -2.30481 | 1.77 | 5.9756 | 1.0615 | 0.177583 | 0.206 | 0.2084 | 0.20937 | 3 | 1 | 0 | 1 |
0.091503 | -1.13495 | -2.22643 | -2.092079 | 1.636 | 5.2592 | 0.2064 | 0.2029 | 0.17575 | 0.198091 | 0.174833 | 2 | 0 | 1 | 2 |
-0.236325 | -1.280313 | -2.226871 | -2.022691 | 1.754 | 5.2752 | 0.177833 | 1.046 | 0.212 | 0.173667 | 0.2172 | 2 | 1 | 0 | 2 |
-0.405968 | -1.161348 | -2.187609 | -2.168402 | 1.706 | 5.5916 | 0.180167 | 0.2079 | 0.184455 | 0.177333 | 0.188364 | 1 | 0 | 2 | 2 |
0.165803 | -1.157594 | -2.286431 | -2.111598 | 1.704 | 5.6088 | 0.172417 | 0.198 | 0.174 | 0.2047 | 0.2112 | 2 | 0 | 1 | 2 |
-0.223623 | -1.261978 | -2.241645 | -2.18576 | 1.756 | 5.258 | 0.2087 | 0.17575 | 1.0755 | 0.175833 | 0.190182 | 1 | 1 | 1 | 2 |
0.045235 | -1.216939 | -2.53582 | -2.311165 | 1.702 | 5.626 | 1.0615 | 0.177583 | 0.206 | 0.2084 | 0.2093 | 3 | 1 | 0 | 1 |
0.20819 | -1.13495 | -2.224243 | -2.092944 | 1.636 | 5.2592 | 0.2064 | 0.2029 | 0.17575 | 0.198091 | 0.174833 | 2 | 0 | 1 | 2 |
-0.662246 | -1.16179 | -2.293074 | -2.245792 | 1.688 | 4.9084 | 0.185545 | 0.175667 | 0.18375 | 0.174667 | 0.2106 | 1 | 0 | 1 | 3 |
-0.078763 | -1.368275 | -2.053338 | -1.999237 | 1.994 | 5.2728 | 0.178833 | 0.177 | 0.17675 | 1.063 | 1.0795 | 0 | 2 | 0 | 3 |
-0.098632 | -1.157594 | -2.286472 | -2.114457 | 1.636 | 5.2592 | 0.172417 | 0.198 | 0.174 | 0.2047 | 0.2112 | 2 | 0 | 1 | 2 |
0.197857 | -1.261978 | -2.240769 | -2.18913 | 1.756 | 5.258 | 0.2087 | 0.17575 | 1.0755 | 0.175833 | 0.190182 | 1 | 1 | 1 | 2 |
-0.239073 | -1.280313 | -2.217302 | -2.025904 | 1.754 | 5.2752 | 0.177833 | 1.046 | 0.212 | 0.173667 | 0.2172 | 2 | 1 | 0 | 2 |
-0.400665 | -1.161348 | -2.185502 | -2.167538 | 1.706 | 5.5916 | 0.180167 | 0.2079 | 0.184455 | 0.177333 | 0.188364 | 1 | 0 | 2 | 2 |
-0.356497 | -1.182317 | -2.046173 | -2.082456 | 1.686 | 4.9256 | 0.175083 | 0.18175 | 0.176583 | 0.2046 | 0.2077 | 2 | 0 | 0 | 3 |
-0.977587 | -1.223508 | -2.122702 | -1.937077 | 1.704 | 5.6088 | 0.2107 | 0.175083 | 0.2105 | 1.039 | 0.195545 | 2 | 1 | 1 | 1 |
-0.507858 | -1.331215 | -2.006928 | -1.878818 | 1.822 | 5.6248 | 1.054 | 0.2089 | 0.2117 | 1.056 | 0.177 | 2 | 2 | 0 | 1 |
-0.634926 | -1.285248 | -1.763697 | -1.702561 | 1.806 | 4.9244 | 1.063 | 0.2127 | 0.17425 | 0.178333 | 0.18175 | 1 | 1 | 0 | 3 |
-0.759694 | -1.351858 | -1.824417 | -1.789878 | 1.876 | 5.2568 | 0.174083 | 1.059 | 1.065 | 0.178 | 0.203545 | 0 | 2 | 1 | 2 |
-0.488207 | -1.25461 | -2.088248 | -1.930807 | 1.754 | 5.2752 | 0.175833 | 1.0605 | 0.174583 | 0.21 | 0.2131 | 2 | 1 | 0 | 2 |
-0.722633 | -1.216844 | -2.149782 | -1.969802 | 1.702 | 5.626 | 0.2105 | 0.174583 | 0.2108 | 0.2064 | 1.0565 | 3 | 1 | 0 | 1 |
-0.414674 | -1.23655 | -2.200678 | -1.951383 | 1.702 | 5.626 | 0.2097 | 0.2039 | 1.0505 | 0.179667 | 0.2094 | 3 | 1 | 0 | 1 |
-0.578407 | -1.331215 | -2.0062 | -1.874918 | 1.822 | 5.6248 | 1.054 | 0.2089 | 0.2117 | 1.056 | 0.177 | 2 | 2 | 0 | 1 |
-0.835326 | -1.285248 | -1.760591 | -1.703001 | 1.806 | 4.9244 | 1.063 | 0.2127 | 0.17425 | 0.178333 | 0.18175 | 1 | 1 | 0 | 3 |
-0.558583 | -1.182317 | -2.050879 | -2.081893 | 1.686 | 4.9256 | 0.175083 | 0.18175 | 0.176583 | 0.2046 | 0.2077 | 2 | 0 | 0 | 3 |
-0.976965 | -1.223512 | -2.118544 | -1.934757 | 1.704 | 5.6088 | 0.2107 | 0.175083 | 0.2105 | 1.039 | 0.195545 | 2 | 1 | 1 | 1 |
-0.46341 | -1.216844 | -2.142025 | -1.965918 | 1.702 | 5.626 | 0.2105 | 0.174583 | 0.2108 | 0.2064 | 1.0565 | 3 | 1 | 0 | 1 |
-0.417178 | -1.23655 | -2.196615 | -1.953429 | 1.702 | 5.626 | 0.2097 | 0.2039 | 1.0505 | 0.179667 | 0.2094 | 3 | 1 | 0 | 1 |
-0.760093 | -1.351858 | -1.831031 | -1.795768 | 1.876 | 5.2568 | 0.174083 | 1.059 | 1.065 | 0.178 | 0.203545 | 0 | 2 | 1 | 2 |
-0.488916 | -1.254611 | -2.095087 | -1.933546 | 1.754 | 5.2752 | 0.175833 | 1.0605 | 0.174583 | 0.21 | 0.2131 | 2 | 1 | 0 | 2 |
-0.318581 | -1.329849 | -1.864178 | -1.828411 | 1.876 | 5.2568 | 0.191 | 0.173667 | 1.0965 | 0.176167 | 1.074 | 0 | 2 | 1 | 2 |
-0.397361 | -1.352647 | -1.663322 | -1.650003 | 1.876 | 5.2568 | 0.180333 | 1.0665 | 0.191364 | 1.062 | 0.181333 | 0 | 2 | 1 | 2 |
-0.332052 | -1.250653 | -2.214301 | -2.138774 | 1.772 | 5.9584 | 1.053 | 0.198 | 0.2046 | 0.2035 | 1.054 | 2 | 2 | 1 | 0 |
-0.532702 | -1.173299 | -2.111666 | -2.047058 | 1.704 | 5.6088 | 0.2048 | 0.1993 | 0.18 | 0.200545 | 1.0495 | 2 | 1 | 1 | 1 |
-0.542937 | -1.328145 | -1.722057 | -1.623919 | 1.824 | 5.6076 | 0.182083 | 1.046 | 0.2049 | 1.0485 | 0.205727 | 1 | 2 | 1 | 1 |
-0.658846 | -1.176754 | -2.121787 | -2.024225 | 1.654 | 5.9424 | 1.05 | 0.2045 | 0.184727 | 0.198 | 0.2113 | 2 | 1 | 2 | 0 |
-0.583352 | -1.096135 | -2.077885 | -2.022792 | 1.586 | 5.5928 | 0.187 | 0.202 | 0.175833 | 0.2007 | 0.2109 | 2 | 0 | 2 | 1 |
-0.333459 | -1.248739 | -1.838256 | -1.759495 | 1.806 | 4.9244 | 0.2095 | 0.177583 | 1.09 | 0.174417 | 0.182083 | 1 | 1 | 0 | 3 |
-0.331447 | -1.250653 | -2.222053 | -2.143218 | 1.772 | 5.9584 | 1.053 | 0.198 | 0.2046 | 0.2035 | 1.054 | 2 | 2 | 1 | 0 |
-0.414776 | -1.173299 | -2.117138 | -2.057061 | 1.704 | 5.6088 | 0.2048 | 0.1993 | 0.18 | 0.200545 | 1.0495 | 2 | 1 | 1 | 1 |
-0.219012 | -1.329849 | -1.862267 | -1.832712 | 1.876 | 5.2568 | 0.191 | 0.173667 | 1.0965 | 0.176167 | 1.074 | 0 | 2 | 1 | 2 |
-0.417523 | -1.352647 | -1.660175 | -1.652753 | 1.876 | 5.2568 | 0.180333 | 1.0665 | 0.191364 | 1.062 | 0.181333 | 0 | 2 | 1 | 2 |
-0.584483 | -1.096135 | -2.081649 | -2.021573 | 1.586 | 5.5928 | 0.187 | 0.202 | 0.175833 | 0.2007 | 0.2109 | 2 | 0 | 2 | 1 |
-0.358363 | -1.248739 | -1.840476 | -1.758939 | 1.806 | 4.9244 | 0.2095 | 0.177583 | 1.09 | 0.174417 | 0.182083 | 1 | 1 | 0 | 3 |
-0.566694 | -1.328145 | -1.741383 | -1.624491 | 1.824 | 5.6076 | 0.182083 | 1.046 | 0.2049 | 1.0485 | 0.205727 | 1 | 2 | 1 | 1 |
-0.427158 | -1.176754 | -2.118852 | -2.023394 | 1.654 | 5.9424 | 1.05 | 0.2045 | 0.184727 | 0.198 | 0.2113 | 2 | 1 | 2 | 0 |
-0.385636 | -1.302263 | -1.81487 | -1.783226 | 1.774 | 5.9412 | 1.0575 | 0.190727 | 1.06 | 0.2115 | 0.179833 | 1 | 2 | 1 | 1 |
-0.37182 | -1.236211 | -2.235216 | -1.95028 | 1.702 | 5.626 | 0.2094 | 1.055 | 0.2134 | 0.176333 | 0.2079 | 3 | 1 | 0 | 1 |
-0.627641 | -1.142547 | -1.876961 | -1.623496 | 1.586 | 5.5928 | 0.174917 | 0.2093 | 0.17675 | 0.2064 | 0.208909 | 2 | 0 | 1 | 2 |
-0.634159 | -1.251805 | -1.861519 | -1.83129 | 1.656 | 5.9252 | 0.2091 | 0.175917 | 0.193364 | 1.0485 | 0.177583 | 1 | 1 | 1 | 2 |
-0.308206 | -1.226573 | -2.130985 | -1.987681 | 1.704 | 5.6088 | 0.192364 | 0.175 | 0.2094 | 1.048 | 0.2105 | 2 | 1 | 1 | 1 |
-0.422095 | -1.331645 | -1.771612 | -1.653124 | 1.822 | 5.6248 | 1.0485 | 0.213 | 1.0475 | 0.2165 | 0.17975 | 2 | 2 | 0 | 1 |
-0.206894 | -1.32586 | -2.010038 | -1.869813 | 1.772 | 5.9584 | 0.2115 | 1.052 | 0.208 | 0.175833 | 1.0585 | 2 | 2 | 0 | 1 |
-0.844972 | -1.162326 | -1.966537 | -1.833936 | 1.588 | 5.5756 | 0.176583 | 0.2116 | 0.174667 | 0.190545 | 0.195 | 1 | 0 | 2 | 2 |
-0.622051 | -1.142547 | -1.879913 | -1.619308 | 1.586 | 5.5928 | 0.174917 | 0.2093 | 0.17675 | 0.2064 | 0.208909 | 2 | 0 | 1 | 2 |
-0.368284 | -1.251805 | -1.86179 | -1.830914 | 1.656 | 5.9252 | 0.2091 | 0.175917 | 0.193364 | 1.0485 | 0.177583 | 1 | 1 | 1 | 2 |
-0.33215 | -1.302263 | -1.820509 | -1.78179 | 1.774 | 5.9412 | 1.0575 | 0.190727 | 1.06 | 0.2115 | 0.179833 | 1 | 2 | 1 | 1 |
-0.372023 | -1.236211 | -2.244316 | -1.951753 | 1.702 | 5.626 | 0.2094 | 1.055 | 0.2134 | 0.176333 | 0.2079 | 3 | 1 | 0 | 1 |
-0.204212 | -1.32586 | -2.009504 | -1.872827 | 1.772 | 5.9584 | 0.2115 | 1.052 | 0.208 | 0.175833 | 1.0585 | 2 | 2 | 0 | 1 |
-0.536077 | -1.162326 | -1.970679 | -1.832174 | 1.588 | 5.5756 | 0.176583 | 0.2116 | 0.174667 | 0.190545 | 0.195 | 1 | 0 | 2 | 2 |
-0.322586 | -1.226573 | -2.129925 | -1.989992 | 1.824 | 5.6076 | 0.192364 | 0.175 | 0.2094 | 1.048 | 0.2105 | 2 | 1 | 1 | 1 |
-0.419519 | -1.331645 | -1.774966 | -1.648796 | 1.822 | 5.6248 | 1.0485 | 0.213 | 1.0475 | 0.2165 | 0.17975 | 2 | 2 | 0 | 1 |
-0.400235 | -1.280245 | -2.005425 | -1.824925 | 1.772 | 5.9584 | 0.185182 | 1.0535 | 1.071 | 0.2118 | 0.2138 | 2 | 2 | 1 | 0 |
-0.411997 | -1.466868 | -1.714288 | -1.590076 | 1.942 | 5.6236 | 0.2146 | 1.04 | 1.063 | 1.0535 | 0.1805 | 1 | 3 | 0 | 1 |
-0.721682 | -1.35528 | -1.606689 | -1.465428 | 1.824 | 5.6076 | 1.0735 | 1.039 | 0.2066 | 0.17525 | 0.210364 | 1 | 2 | 1 | 1 |
-0.470513 | -1.228709 | -1.785356 | -1.760413 | 1.756 | 5.258 | 0.175417 | 0.2086 | 1.0315 | 0.195909 | 0.179833 | 1 | 1 | 1 | 2 |
-0.407231 | -1.546089 | -1.807891 | -1.747169 | 2.062 | 5.6224 | 1.0565 | 1.068 | 0.178667 | 1.052 | 1.089 | 0 | 4 | 0 | 1 |
-0.527223 | -1.329995 | -1.695929 | -1.672293 | 1.944 | 5.6064 | 1.0975 | 0.17975 | 0.186727 | 1.052 | 0.179917 | 0 | 2 | 1 | 2 |
-0.378805 | -1.266829 | -2.057466 | -1.953612 | 1.772 | 5.9584 | 1.0375 | 0.193545 | 0.2079 | 0.2062 | 1.0565 | 2 | 2 | 1 | 0 |
-0.384337 | -1.389887 | -2.03132 | -1.82976 | 1.89 | 5.9744 | 0.2082 | 0.2091 | 1.0735 | 1.054 | 1.055 | 2 | 3 | 0 | 0 |
-0.727593 | -1.355278 | -1.601089 | -1.467153 | 1.824 | 5.6076 | 1.0735 | 1.039 | 0.2066 | 0.17525 | 0.210364 | 1 | 2 | 1 | 1 |
-0.536065 | -1.228709 | -1.782951 | -1.76435 | 1.756 | 5.258 | 0.175417 | 0.2086 | 1.0315 | 0.195909 | 0.179833 | 1 | 1 | 1 | 2 |
-0.400956 | -1.280243 | -2.00537 | -1.826711 | 1.772 | 5.9584 | 0.185182 | 1.0535 | 1.071 | 0.2118 | 0.2138 | 2 | 2 | 1 | 0 |
-0.393097 | -1.466868 | -1.72203 | -1.586067 | 1.942 | 5.6236 | 0.2146 | 1.04 | 1.063 | 1.0535 | 0.1805 | 1 | 3 | 0 | 1 |
-0.216097 | -1.26683 | -2.056468 | -1.952996 | 1.772 | 5.9584 | 1.0375 | 0.193545 | 0.2079 | 0.2062 | 1.0565 | 2 | 2 | 1 | 0 |
-0.386588 | -1.389889 | -2.028396 | -1.825595 | 1.89 | 5.9744 | 0.2082 | 0.2091 | 1.0735 | 1.054 | 1.055 | 2 | 3 | 0 | 0 |
-0.385918 | -1.546088 | -1.809813 | -1.743322 | 2.062 | 5.6224 | 1.0565 | 1.068 | 0.178667 | 1.052 | 1.089 | 0 | 4 | 0 | 1 |
-0.525804 | -1.329994 | -1.693625 | -1.678793 | 1.876 | 5.2568 | 1.0975 | 0.17975 | 0.186727 | 1.052 | 0.179917 | 0 | 2 | 1 | 2 |
-1.361202 | -1.206257 | -1.91129 | -1.957357 | 1.756 | 5.258 | 0.182417 | 0.177167 | 0.1998 | 0.193727 | 1.0625 | 1 | 1 | 1 | 2 |
-0.836361 | -1.123793 | -2.336149 | -2.201882 | 1.656 | 5.9252 | 0.191909 | 0.192 | 1.047 | 0.208636 | 0.188636 | 1 | 1 | 3 | 0 |
-0.958191 | -1.162373 | -2.231679 | -1.976828 | 1.656 | 5.9252 | 0.185727 | 1.0545 | 0.199091 | 0.2067 | 0.190091 | 1 | 1 | 3 | 0 |
-0.48922 | -1.163843 | -2.041857 | -1.857893 | 1.636 | 5.2592 | 0.2114 | 0.194091 | 0.178833 | 0.172083 | 0.2135 | 2 | 0 | 1 | 2 |
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