Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
Ni1H48C16S8N2O14	2	P-1	-P 1	Triclinic	3.23340 eV	CIF | POSCAR | LAMMPS	Materials Project
Rb6Fe6P12H12O48	167	R-3c	-R 3 2"c	Hexagonal	2.75830 eV	CIF | POSCAR | LAMMPS	Materials Project
Rb2Mg2V10H32O44	2	P-1	-P 1	Triclinic	1.37010 eV	CIF | POSCAR | LAMMPS	Materials Project
Cs4Mn4H96S8O80	61	Pbca	-P 2ac 2ab	Orthorhombic	1.81070 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn4H48C8N4Cl12O8	64	Cmca	-C 2bc 2	Orthorhombic	1.10920 eV	CIF | POSCAR | LAMMPS	Materials Project
V6H2Pb10O26	173	P63	P 6c	Hexagonal	2.85780 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe2P4H48C16S8N2Cl2O8	2	P-1	-P 1	Triclinic	3.19140 eV	CIF | POSCAR | LAMMPS	Materials Project
Zr8H64N16F48	29	Pca21	P 2c -2ac	Orthorhombic	2.24850 eV	CIF | POSCAR | LAMMPS	Materials Project
Si2Mo24H48C12N6O80	166	R-3m	-R 3 2"	Hexagonal	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project
Mo8As4H72C24N4O48	14	P21/c	-P 2ybc	Monoclinic	2.71110 eV	CIF | POSCAR | LAMMPS	Materials Project
Mo8H20C20N12O56	62	Pnma	-P 2ac 2n	Orthorhombic	1.82180 eV	CIF | POSCAR | LAMMPS	Materials Project
Ni10Sb2H34C30N2O18	2	P-1	-P 1	Triclinic	1.46760 eV	CIF | POSCAR | LAMMPS	Materials Project
Cr12H96C32N8O40	14	P21/c	-P 2ybc	Monoclinic	2.17420 eV	CIF | POSCAR | LAMMPS	Materials Project
Sr16Nd4Fe10Mo10O60	14	P21/c	-P 2ybc	Monoclinic	0.49360 eV	CIF | POSCAR | LAMMPS	Materials Project
Pu2Co2H48C8N12O26	2	P-1	-P 1	Triclinic	0.54390 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca3Y9Al18Cr1Si1O48	1	P1	P 1	Triclinic	0.65990 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca8Mg1Al6Si5O28	1	P1	P 1	Triclinic	2.90920 eV	CIF | POSCAR | LAMMPS	Materials Project
Mn6Mo4H68C44N32O10	15	C2/c	-C 2yc	Monoclinic	0.02380 eV	CIF | POSCAR | LAMMPS	Materials Project
Na4Ti2Cr2P6O24	5	C2	C 2y	Monoclinic	2.52050 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe12P8H24O44	60	Pbcn	-P 2n 2ab	Orthorhombic	0.00000 eV	CIF | POSCAR | LAMMPS	Materials Project