Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
H48C12S12N24	62	Pnma	-P 2ac 2n	Orthorhombic	3.37420 eV	CIF | POSCAR | LAMMPS	Materials Project
Gd2H36I6O18	59	Pmmn	P 2 2ab -1ab	Orthorhombic	2.09640 eV	CIF | POSCAR | LAMMPS	Materials Project
H28C4S4N12O16	14	P21/c	-P 2ybc	Monoclinic	5.46630 eV	CIF | POSCAR | LAMMPS	Materials Project
Co1B12H28N2O30	2	P-1	-P 1	Triclinic	0.64920 eV	CIF | POSCAR | LAMMPS	Materials Project
Mo4H8N8Cl20O4	62	Pnma	-P 2ac 2n	Orthorhombic	0.00480 eV	CIF | POSCAR | LAMMPS	Materials Project
Co2H34C2N16O16	9	Cc	C -2yc	Monoclinic	0.93900 eV	CIF | POSCAR | LAMMPS	Materials Project
Na6Li2Mo4H24O28	161	R3c	R 3 -2"c	Hexagonal	4.62210 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr4P8H68N16O36	14	P21/c	-P 2ybc	Monoclinic	3.98410 eV	CIF | POSCAR | LAMMPS	Materials Project
Co4H4Ru12C52O52	14	P21/c	-P 2ybc	Monoclinic	2.01390 eV	CIF | POSCAR | LAMMPS	Materials Project
Rb2Na6Mo4H36O34	176	P63/m	-P 6c	Hexagonal	4.58220 eV	CIF | POSCAR | LAMMPS	Materials Project
K4Ca4Cr4H40C24O68	14	P21/c	-P 2ybc	Monoclinic	3.36530 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca1Mg2H24Cl6O12	2	P-1	-P 1	Triclinic	0.20790 eV	CIF | POSCAR | LAMMPS	Materials Project
K8V8P8H8O48	61	Pbca	-P 2ac 2ab	Orthorhombic	2.42200 eV	CIF | POSCAR | LAMMPS	Materials Project
Li9Co9O17	1	P1	P 1	Triclinic	0.64700 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr4H40C8N8O32	14	P21/c	-P 2ybc	Monoclinic	1.73630 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr4H68N16Cl8O12	14	P21/c	-P 2ybc	Monoclinic	3.70420 eV	CIF | POSCAR | LAMMPS	Materials Project
Co4H80S8N24Cl4O16	14	P21/c	-P 2ybc	Monoclinic	2.58310 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn2H36C8N16Cl8O8	14	P21/c	-P 2ybc	Monoclinic	3.19730 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe4H8Cl20O12	62	Pnma	-P 2ac 2n	Orthorhombic	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project
K4Ho4Co4Si8O28	5	C2	C 2y	Monoclinic	3.02670 eV	CIF | POSCAR | LAMMPS	Materials Project