Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
Si16Cu20H8O56	61	Pbca	-P 2ac 2ab	Orthorhombic	0.01580 eV	CIF | POSCAR | LAMMPS	Materials Project
Zn12P12H40C8N4O52	14	P21/c	-P 2ybc	Monoclinic	2.38820 eV	CIF | POSCAR | LAMMPS	Materials Project
Sr20As20H4O72	14	P21/c	-P 2ybc	Monoclinic	3.26220 eV	CIF | POSCAR | LAMMPS	Materials Project
Na8Sc8P16H48C16O52	86	P42/n	P 4n -1n	Tetragonal	0.94860 eV	CIF | POSCAR | LAMMPS	Materials Project
Hg4H16C16Br16N8	14	P21/c	-P 2ybc	Monoclinic	2.41690 eV	CIF | POSCAR | LAMMPS	Materials Project
Y4H32C8S8N4O36	14	P21/c	-P 2ybc	Monoclinic	1.49340 eV	CIF | POSCAR | LAMMPS	Materials Project
Na4H12C16S16O48F48	199	I213	I 2b 2c 3	Cubic	6.29570 eV	CIF | POSCAR | LAMMPS	Materials Project
Co4H16C16N8Cl16	14	P21/c	-P 2ybc	Monoclinic	0.07030 eV	CIF | POSCAR | LAMMPS	Materials Project
Sb2Te12H24C8N2O12F60	15	C2/c	-C 2yc	Monoclinic	2.59990 eV	CIF | POSCAR | LAMMPS	Materials Project
Al8P12H68C16N8O48	15	C2/c	-C 2yc	Monoclinic	5.22610 eV	CIF | POSCAR | LAMMPS	Materials Project
Rb16Li4H12S16O64	4	P21	P 2yb	Monoclinic	4.08990 eV	CIF | POSCAR | LAMMPS	Materials Project
Cu8H40Pb32S8O88	14	P21/c	-P 2ybc	Monoclinic	2.73720 eV	CIF | POSCAR | LAMMPS	Materials Project
Cs4Na8Si24Cu4H8O62	15	C2/c	-C 2yc	Monoclinic	2.18800 eV	CIF | POSCAR | LAMMPS	Materials Project
K10Ce4H4S12O50	9	Cc	C -2yc	Monoclinic	0.12700 eV	CIF | POSCAR | LAMMPS	Materials Project
Al8Si16H8C48N8Cl24	61	Pbca	-P 2ac 2ab	Orthorhombic	0.69830 eV	CIF | POSCAR | LAMMPS	Materials Project
V4H84C28N16Cl28	15	C2/c	-C 2yc	Monoclinic	1.60100 eV	CIF | POSCAR | LAMMPS	Materials Project
Ru8H16C64S24N8Cl24O24	33	Pna21	P 2c -2n	Orthorhombic	0.63480 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn2O4	164	P-3m1	-P 3 2"	Hexagonal	1.52100 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn2O4	166	R-3m	-R 3 2"	Hexagonal	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project
Ni2O4	71	Immm	-I 2 2	Orthorhombic	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project