n         1     3 
stack     0     1 
hollow     0     2 
a     2.62482331280757 4.1450503316049 
d     3.89241333601037 14.3441405670288 
hMT1  0.578736106747654 2.6268256569043 
hMT2  0.577509765709179 2.6268256569043 
dMT1  1.82161909943331 3.33662398439188 
dMT2  1.81831719596894 3.33307267395865 
dXT1  1.69514053083437 4.40087640472407 
dXT2  1.66171266011855 4.4008764047243 
dMX1  1.9292443203506 3.27808421089247 
dMX2  1.9292443203506 3.2128922068065 
M_Z      21    74 
M_group     3     6 
M_row     4     6 
M_electronegativity  1.22  2.36 
M_eaffinity 0.075545 0.917407 
M_vwd_r  2.06  2.32 
M_atomic_r  1.35   1.8 
X_Z       6     7 
X_group    14    15 
X_electronegativity  2.55  3.04 
X_eaffinity -0.07 1.262113612 
X_vwd_r  1.55   1.7 
X_atomic_r  0.65   0.7 
T_Z       1    53 
T_group     1    17 
T_row     1     5 
T_electronegativity   2.1  3.98 
T_eaffinity -0.07 3.61272528 
T_vwd_r   1.1  2.06 
T_atomic_r  0.25   1.4 
VBM_PBE -4.577 4.298 
CBM_PBE -4.577 4.298 
Eg_PBE   0.0 2.116 
Eg_PBE0   0.0  3.89 
VBM_PBE0 -5.427 4.342 
CBM_PBE0 -5.427 4.342 
