Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
Ca8Y8Si16H8C4O64	62	Pnma	-P 2ac 2n	Orthorhombic	5.12780 eV	CIF | POSCAR | LAMMPS	Materials Project
Si4H72C16N32O16F24	92	P41212	P 4abw 2nw	Tetragonal	5.47400 eV	CIF | POSCAR | LAMMPS	Materials Project
Ga2H30N8O4F12	15	C2/c	-C 2yc	Monoclinic	1.52690 eV	CIF | POSCAR | LAMMPS	Materials Project
Ba8B16H64O64	14	P21/c	-P 2ybc	Monoclinic	2.23480 eV	CIF | POSCAR | LAMMPS	Materials Project
Zn4P8H24O20	14	P21/c	-P 2ybc	Monoclinic	4.78010 eV	CIF | POSCAR | LAMMPS	Materials Project
Ti2H28O12F12	14	P21/c	-P 2ybc	Monoclinic	1.59890 eV	CIF | POSCAR | LAMMPS	Materials Project
H12S4N4O16	14	P21/c	-P 2ybc	Monoclinic	5.05880 eV	CIF | POSCAR | LAMMPS	Materials Project
U2H24N4O28	36	Cmc21	C 2c -2	Orthorhombic	2.41200 eV	CIF | POSCAR | LAMMPS	Materials Project
Na12Hf2H16S10O48	4	P21	P 2yb	Monoclinic	4.66250 eV	CIF | POSCAR | LAMMPS	Materials Project
K6Na6Te2P12H12O48	167	R-3c	-R 3 2"c	Hexagonal	4.01830 eV	CIF | POSCAR | LAMMPS	Materials Project
H4Ru12C36S2O40	2	P-1	-P 1	Triclinic	1.19520 eV	CIF | POSCAR | LAMMPS	Materials Project
H4Ru12C34O34	2	P-1	-P 1	Triclinic	1.57910 eV	CIF | POSCAR | LAMMPS	Materials Project
K30H18S24N12O90	2	P-1	-P 1	Triclinic	3.90740 eV	CIF | POSCAR | LAMMPS	Materials Project
K8Te4H24O24F8	61	Pbca	-P 2ac 2ab	Orthorhombic	2.96220 eV	CIF | POSCAR | LAMMPS	Materials Project
Mg4As4H60O44	15	C2/c	-C 2yc	Monoclinic	4.15850 eV	CIF | POSCAR | LAMMPS	Materials Project
Na6P6H24O30	2	P-1	-P 1	Triclinic	4.99490 eV	CIF | POSCAR | LAMMPS	Materials Project
Mg10H20C8O36	14	P21/c	-P 2ybc	Monoclinic	4.46170 eV	CIF | POSCAR | LAMMPS	Materials Project
Ba2H16Pt2C8N8O8	15	C2/c	-C 2yc	Monoclinic	1.63780 eV	CIF | POSCAR | LAMMPS	Materials Project
H40S4N8O16	14	P21/c	-P 2ybc	Monoclinic	1.20480 eV	CIF | POSCAR | LAMMPS	Materials Project
B12H24N12Cl24	62	Pnma	-P 2ac 2n	Orthorhombic	5.81780 eV	CIF | POSCAR | LAMMPS	Materials Project