host_material string | host_element_a string | host_element_b string | impurity string | removed_element string | site_type string | site string | is_a_latt int64 | is_interstitial int64 | is_interstitial_a int64 | is_interstitial_b int64 | is_interstitial_n int64 | M_Al int64 | M_As int64 | M_Cd int64 | M_Ga int64 | M_In int64 | M_P int64 | M_S int64 | M_Sb int64 | M_Se int64 | M_Te int64 | M_i_Cd_site int64 | M_i_S_site int64 | M_i_Se_site int64 | M_i_Te_site int64 | M_i_neut_site int64 | charge_from int64 | charge_to int64 | host bandgap_[eV] float64 | host lattice constant_[Ang.] float64 | host_epsilon float64 | ba_shift float64 | mba_pbe float64 | mba_pbe_gapfrac float64 | pbe defect level (relative to VBM)_[eV] float64 | hse defect level (relative to VBM)_[eV] float64 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CdS | Cd | S | S | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.0093 | 1.467951 | 2.32 | 3.154921 |
CdS | Cd | S | Cs | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.0435 | 1.484634 | 2.35 | 3.155863 |
CdS | Cd | S | Li | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 2.8839 | 1.40678 | 2.21 | 3.190607 |
CdS | Cd | S | Br | S | 5 | M_S | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 2.9409 | 1.434585 | 2.26 | 3.216472 |
CdS | Cd | S | Ga | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.0093 | 1.467951 | 2.32 | 3.222602 |
CdS | Cd | S | I | S | 5 | M_S | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 2.9979 | 1.46239 | 2.31 | 3.24958 |
CdS | Cd | S | Al | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.1119 | 1.518 | 2.41 | 3.285096 |
CdS | Cd | S | Mo | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.3399 | 1.62922 | 2.61 | 3.306144 |
CdS | Cd | S | Rb | 0 | int_5 | M_i_S_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.0777 | 1.501317 | 2.38 | 3.309797 |
CdS | Cd | S | Zr | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.5337 | 1.723756 | 2.78 | 3.329958 |
CdS | Cd | S | Sn | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.4197 | 1.668146 | 2.68 | 3.365826 |
CdS | Cd | S | In | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.6363 | 1.773805 | 2.87 | 3.367056 |
CdS | Cd | S | V | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.2259 | 1.57361 | 2.51 | 3.377481 |
CdS | Cd | S | Ta | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.3399 | 1.62922 | 2.61 | 3.400617 |
CdS | Cd | S | Pt | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.2943 | 1.606976 | 2.57 | 3.474815 |
CdS | Cd | S | Se | S | 5 | M_S | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.2487 | 1.584732 | 2.53 | 3.476467 |
CdS | Cd | S | Ti | 0 | int_5 | M_i_S_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.4083 | 1.662585 | 2.67 | 3.520243 |
CdS | Cd | S | Be | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.4197 | 1.668146 | 2.68 | 3.5359 |
CdS | Cd | S | Cd | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.5451 | 1.729317 | 2.79 | 3.601003 |
CdS | Cd | S | Cd | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.5793 | 1.746 | 2.82 | 3.616671 |
CdS | Cd | S | Cd | 0 | int_5 | M_i_S_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.5223 | 1.718195 | 2.77 | 3.636916 |
CdS | Cd | S | Na | S | 5 | M_S | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.6705 | 1.790488 | 2.9 | 3.637597 |
CdS | Cd | S | Ga | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.8073 | 1.85722 | 3.02 | 3.67174 |
CdS | Cd | S | Ta | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.5565 | 1.734878 | 2.8 | 3.704342 |
CdS | Cd | S | Sn | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.8415 | 1.873902 | 3.05 | 3.762398 |
CdS | Cd | S | Cs | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.8871 | 1.896146 | 3.09 | 3.766923 |
CdS | Cd | S | Li | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.8301 | 1.868341 | 3.04 | 3.772494 |
CdS | Cd | S | Al | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.8529 | 1.879463 | 3.06 | 3.79238 |
CdS | Cd | S | Br | S | 5 | M_S | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.9327 | 1.91839 | 3.13 | 3.803037 |
CdS | Cd | S | I | S | 5 | M_S | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.9897 | 1.946195 | 3.18 | 3.839415 |
CdS | Cd | S | Rb | 0 | int_5 | M_i_S_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 4.0809 | 1.990683 | 3.26 | 3.948477 |
CdS | Cd | S | Ti | 0 | int_5 | M_i_S_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | -1 | -2 | 2.05 | 5.94 | 8.9 | 0.6515 | 3.8871 | 1.896146 | 3.09 | 4.021577 |
CdSe | Cd | Se | Os | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | -0.229 | -0.162411 | -0.55 | -0.490845 |
CdSe | Cd | Se | F | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | -0.1834 | -0.130071 | -0.51 | -0.436901 |
CdSe | Cd | Se | Cu | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | -0.1834 | -0.130071 | -0.51 | -0.427593 |
CdSe | Cd | Se | Tl | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | -0.0694 | -0.04922 | -0.41 | -0.389133 |
CdSe | Cd | Se | Ag | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.0104 | 0.007376 | -0.34 | -0.351844 |
CdSe | Cd | Se | Au | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.0104 | 0.007376 | -0.34 | -0.343199 |
CdSe | Cd | Se | K | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.0788 | 0.055887 | -0.28 | -0.323175 |
CdSe | Cd | Se | Co | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.0332 | 0.023546 | -0.32 | -0.31964 |
CdSe | Cd | Se | Si | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.0218 | 0.015461 | -0.33 | -0.304228 |
CdSe | Cd | Se | Cl | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.0332 | 0.023546 | -0.32 | -0.26787 |
CdSe | Cd | Se | Ge | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.1244 | 0.088227 | -0.24 | -0.223901 |
CdSe | Cd | Se | Se | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.2612 | 0.185248 | -0.12 | -0.180468 |
CdSe | Cd | Se | F | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.1586 | 0.112482 | -0.21 | -0.173512 |
CdSe | Cd | Se | Cu | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.2384 | 0.169078 | -0.14 | -0.0704 |
CdSe | Cd | Se | Pd | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.1814 | 0.128652 | -0.19 | 0.054661 |
CdSe | Cd | Se | F | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.5348 | 0.379291 | 0.12 | 0.110079 |
CdSe | Cd | Se | Se | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.512 | 0.363121 | 0.1 | 0.179818 |
CdSe | Cd | Se | Cl | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.455 | 0.322695 | 0.05 | 0.206539 |
CdSe | Cd | Se | Pb | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.2156 | 0.152908 | -0.16 | 0.254325 |
CdSe | Cd | Se | Hf | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.6032 | 0.427801 | 0.18 | 0.255077 |
CdSe | Cd | Se | Os | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.455 | 0.322695 | 0.05 | 0.26121 |
CdSe | Cd | Se | Cu | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.8084 | 0.573333 | 0.36 | 0.388334 |
CdSe | Cd | Se | Cl | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.8312 | 0.589504 | 0.38 | 0.423091 |
CdSe | Cd | Se | Pd | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.7058 | 0.500567 | 0.27 | 0.436664 |
CdSe | Cd | Se | Pb | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.7856 | 0.557163 | 0.34 | 0.721883 |
CdSe | Cd | Se | P | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.7742 | 0.549078 | 0.33 | 0.740908 |
CdSe | Cd | Se | Ni | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.4436 | 0.31461 | 0.04 | 0.813732 |
CdSe | Cd | Se | Ru | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.683 | 0.484397 | 0.25 | 0.881122 |
CdSe | Cd | Se | Ru | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.3328 | 0.945248 | 0.82 | 0.929432 |
CdSe | Cd | Se | Si | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.74 | 0.524823 | 0.3 | 1.00286 |
CdSe | Cd | Se | Se | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.8426 | 0.597589 | 0.39 | 1.027647 |
CdSe | Cd | Se | Fe | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.9224 | 0.654184 | 0.46 | 1.125889 |
CdSe | Cd | Se | Se | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.0706 | 0.759291 | 0.59 | 1.135162 |
CdSe | Cd | Se | C | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.797 | 0.565248 | 0.35 | 1.154362 |
CdSe | Cd | Se | C | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.968 | 0.686525 | 0.5 | 1.154362 |
CdSe | Cd | Se | Si | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.196 | 0.848227 | 0.7 | 1.17519 |
CdSe | Cd | Se | Se | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.367 | 0.969504 | 0.85 | 1.196361 |
CdSe | Cd | Se | Ge | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 0.9224 | 0.654184 | 0.46 | 1.221539 |
CdSe | Cd | Se | Ru | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.6976 | 1.203972 | 1.14 | 1.299047 |
CdSe | Cd | Se | Ge | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.3214 | 0.937163 | 0.81 | 1.300308 |
CdSe | Cd | Se | Se | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.2416 | 0.880567 | 0.74 | 1.300712 |
CdSe | Cd | Se | Se | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.5266 | 1.082695 | 0.99 | 1.309466 |
CdSe | Cd | Se | Tl | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.367 | 0.969504 | 0.85 | 1.389242 |
CdSe | Cd | Se | Se | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.2416 | 0.880567 | 0.74 | 1.405874 |
CdSe | Cd | Se | Se | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.9712 | 1.398014 | 1.38 | 1.416701 |
CdSe | Cd | Se | Cd | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.31 | 0.929078 | 0.8 | 1.471313 |
CdSe | Cd | Se | Se | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.4012 | 0.993759 | 0.88 | 1.477582 |
CdSe | Cd | Se | Se | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.9712 | 1.398014 | 1.38 | 1.477582 |
CdSe | Cd | Se | Si | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.652 | 1.171631 | 1.1 | 1.48192 |
CdSe | Cd | Se | Se | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.6292 | 1.155461 | 1.08 | 1.52255 |
CdSe | Cd | Se | Se | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | -1 | -2 | 1.41 | 6.21 | 10.2 | 0.5954 | 2.0054 | 1.42227 | 1.41 | 1.590999 |
CdSe | Cd | Se | Ge | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | -2 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.7774 | 1.260567 | 1.21 | 1.598928 |
CdSe | Cd | Se | Cd | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.4354 | 1.018014 | 0.91 | 1.612518 |
CdSe | Cd | Se | Se | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | -1 | -2 | 1.41 | 6.21 | 10.2 | 0.5954 | 2.0624 | 1.462695 | 1.46 | 1.634073 |
CdSe | Cd | Se | Bi | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.7432 | 1.236312 | 1.18 | 1.708685 |
CdSe | Cd | Se | Bi | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 2.1764 | 1.543546 | 1.56 | 1.708685 |
CdSe | Cd | Se | Au | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.595 | 1.131206 | 1.05 | 1.717929 |
CdSe | Cd | Se | Ni | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.3442 | 0.953333 | 0.83 | 1.728739 |
CdSe | Cd | Se | Tl | Cd | 3 | M_Cd | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | -1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.9142 | 1.357589 | 1.33 | 1.756441 |
CdSe | Cd | Se | Cd | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.5152 | 1.07461 | 0.98 | 1.764927 |
CdSe | Cd | Se | Cd | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.5608 | 1.10695 | 1.02 | 1.76844 |
CdSe | Cd | Se | Ca | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.6292 | 1.155461 | 1.08 | 1.770112 |
CdSe | Cd | Se | Sr | 0 | int_5 | M_i_Se_site | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.6064 | 1.139291 | 1.06 | 1.800314 |
CdSe | Cd | Se | Cd | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.7774 | 1.260567 | 1.21 | 1.82183 |
CdSe | Cd | Se | Ca | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 2 | 1 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.6976 | 1.203972 | 1.14 | 1.881709 |
CdSe | Cd | Se | Ag | 0 | int_neut | M_i_neut_site | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.8116 | 1.284823 | 1.24 | 1.951089 |
CdSe | Cd | Se | Hf | Se | 5 | M_Se | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.709 | 1.212057 | 1.15 | 1.987471 |
CdSe | Cd | Se | Fe | 0 | int_3 | M_i_Cd_site | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1.41 | 6.21 | 10.2 | 0.5954 | 1.8686 | 1.325248 | 1.29 | 2.015628 |
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