Ground_state_spin_dataset/
Contains .xyz files of the mono-metallic complexes with Cr, Mn, Fe, Co, or Ni center. This dataset was discussed in the manuscript. 

Supplementary_dataset/
Contains .xyz files of the complexes with haptic ligands (873 complexes) and coordination complexes with other 3d, 4d, or 5d metal center (977 complexes). This dataset was discussed in the Suppoting Information.

Total molecular charge and ground state spin multiplicity are placed in the second line of  each .xyz file.

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refcode_2032.txt 
contains CSD refcodes of the complexes in a directory "Ground_state_spin_dataset"

refcode_1850.txt
contains CSD refcodes of the complexes in a directory "Supplementary_dataset"

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property_2032.txt
contains below infomation of each complex
refcode : refcode in CSD
metal : metal center
total_charge : total molecular charge
spin_multiplicity : spin multiplicity (1 = singlet) in the ground state
elem_nr : metal atomic number
m_ox : metal oxidation state
d_elec : number of d electrons in metal center
CN : coordination number
geometry : coordination geometry
rel_m : relative metal radius