Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
Rb6Li2Zn4Mo8O32	122	I-42d	I -4 2bw	Tetragonal	4.02780 eV	CIF | POSCAR | LAMMPS	Materials Project
La5Fe1Re3O16	2	P-1	-P 1	Triclinic	0.01420 eV	CIF | POSCAR | LAMMPS	Materials Project
Zn4H20N24O10	13	P2/c	-P 2yc	Monoclinic	2.09670 eV	CIF | POSCAR | LAMMPS	Materials Project
K4V8H8C32N8O20F20	62	Pnma	-P 2ac 2n	Orthorhombic	0.59620 eV	CIF | POSCAR | LAMMPS	Materials Project
K2Fe2C12N6O6	148	R-3	-R 3	Hexagonal	4.44610 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn4H36C4N4Cl12O8	14	P21/c	-P 2ybc	Monoclinic	2.23770 eV	CIF | POSCAR | LAMMPS	Materials Project
Na6V2Si8H4O24	2	P-1	-P 1	Triclinic	2.23590 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr2Sb4H24C16O8	12	C2/m	-C 2y	Monoclinic	2.28930 eV	CIF | POSCAR | LAMMPS	Materials Project
Mo8H12C16O32	19	P212121	P 2ac 2ab	Orthorhombic	1.39380 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca2La8Ti5Cr5O30	2	P-1	-P 1	Triclinic	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project
Mo4H48N12O20F12	19	P212121	P 2ac 2ab	Orthorhombic	2.80200 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr4H36C24S24O12	14	P21/c	-P 2ybc	Monoclinic	2.62210 eV	CIF | POSCAR | LAMMPS	Materials Project
Mg21Fe1Si12H3O48	1	P1	P 1	Triclinic	1.67360 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn2P4H72C24N12Cl4O4	15	C2/c	-C 2yc	Monoclinic	4.21920 eV	CIF | POSCAR | LAMMPS	Materials Project
K6V2H12C8O26	2	P-1	-P 1	Triclinic	2.91860 eV	CIF | POSCAR | LAMMPS	Materials Project
Si2H24N4O8F12	15	C2/c	-C 2yc	Monoclinic	0.55040 eV	CIF | POSCAR | LAMMPS	Materials Project
Co8H80C32N32O48	15	C2/c	-C 2yc	Monoclinic	2.93980 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn2H32C8N2O4F8	15	C2/c	-C 2yc	Monoclinic	2.26870 eV	CIF | POSCAR | LAMMPS	Materials Project
K2Na1Nb2Fe7Si8H4O31	2	P-1	-P 1	Triclinic	0.15040 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn4H48C8N4Cl12O8	15	C2/c	-C 2yc	Monoclinic	3.96720 eV	CIF | POSCAR | LAMMPS	Materials Project