Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
K6Cr6As3H3O30	145	P32	P 32	Hexagonal	2.67280 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe12P8H12O44	60	Pbcn	-P 2n 2ab	Orthorhombic	2.06590 eV	CIF | POSCAR | LAMMPS	Materials Project
Rb8Cr4H8Cl20O4	62	Pnma	-P 2ac 2n	Orthorhombic	2.37550 eV	CIF | POSCAR | LAMMPS	Materials Project
Ni8P8H32Cl8O24	61	Pbca	-P 2ac 2ab	Orthorhombic	3.97600 eV	CIF | POSCAR | LAMMPS	Materials Project
Mo12H36Br12Cl16O16	14	P21/c	-P 2ybc	Monoclinic	0.31240 eV	CIF | POSCAR | LAMMPS	Materials Project
Ni4H48Cl8O48	205	Pa-3	-P 2ac 2ab 3	Cubic	1.23200 eV	CIF | POSCAR | LAMMPS	Materials Project
Cs4V4H96S8O80	205	Pa-3	-P 2ac 2ab 3	Cubic	2.68920 eV	CIF | POSCAR | LAMMPS	Materials Project
Co4P12H64N16O44	14	P21/c	-P 2ybc	Monoclinic	1.39460 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe10P8H12O40	15	C2/c	-C 2yc	Monoclinic	1.44310 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca4Fe8P12H4O48	14	P21/c	-P 2ybc	Monoclinic	1.84410 eV	CIF | POSCAR | LAMMPS	Materials Project
Na4Te1Mo6H40N2O40	2	P-1	-P 1	Triclinic	0.00840 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn4H20S4O28	14	P21/c	-P 2ybc	Monoclinic	0.69410 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca12Mn8Ge12O48	88	I41/a	I 4bw -1bw	Tetragonal	0.08270 eV	CIF | POSCAR | LAMMPS	Materials Project
Li8La8Mo16O64	61	Pbca	-P 2ac 2ab	Orthorhombic	3.74840 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr4H60S8O60	14	P21/c	-P 2ybc	Monoclinic	3.39610 eV	CIF | POSCAR | LAMMPS	Materials Project
Sr20Fe3Co7Mo10O60	1	P1	P 1	Triclinic	0.84800 eV	CIF | POSCAR | LAMMPS	Materials Project
Cs4Fe4H16Cl12O8	54	Pcca	-P 2a 2ac	Orthorhombic	3.82190 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe1Si4O6	1	P1	P 1	Triclinic	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project
K8Mn4H32S8O48	14	P21/c	-P 2ybc	Monoclinic	4.90060 eV	CIF | POSCAR | LAMMPS	Materials Project
Ni2H40Se4N4O28	14	P21/c	-P 2ybc	Monoclinic	0.28980 eV	CIF | POSCAR | LAMMPS	Materials Project