Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
K2Ca8Si16H32O58	128	P4/mnc	-P 4 2n	Tetragonal	3.82950 eV	CIF | POSCAR | LAMMPS	Materials Project
Al2H40C4S4N2O28	7	Pc	P -2yc	Monoclinic	5.38620 eV	CIF | POSCAR | LAMMPS	Materials Project
Na8P4H60O44	14	P21/c	-P 2ybc	Monoclinic	4.53950 eV	CIF | POSCAR | LAMMPS	Materials Project
Sb2H64C16N8Cl14	18	P21212	P 2 2ab	Orthorhombic	3.51290 eV	CIF | POSCAR | LAMMPS	Materials Project
H52C12N4F16	2	P-1	-P 1	Triclinic	7.28400 eV	CIF | POSCAR | LAMMPS	Materials Project
K2Sn4H72C24Se12N6	2	P-1	-P 1	Triclinic	1.88870 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca4Cu2H12C12O24	15	C2/c	-C 2yc	Monoclinic	0.72620 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca8Ti16H16O48	14	P21/c	-P 2ybc	Monoclinic	3.07060 eV	CIF | POSCAR | LAMMPS	Materials Project
H40Ru2C12N2O28	63	Cmcm	-C 2c 2	Orthorhombic	0.69420 eV	CIF | POSCAR | LAMMPS	Materials Project
Sb4H60C18N6Cl18	7	Pc	P -2yc	Monoclinic	3.15110 eV	CIF | POSCAR | LAMMPS	Materials Project
Al8P8H22C6N2O36	2	P-1	-P 1	Triclinic	1.02900 eV	CIF | POSCAR | LAMMPS	Materials Project
Zn12H24C24O48	4	P21	P 2yb	Monoclinic	4.38910 eV	CIF | POSCAR | LAMMPS	Materials Project
K6Er2H18C12O28	9	Cc	C -2yc	Monoclinic	0.30590 eV	CIF | POSCAR | LAMMPS	Materials Project
Rb16Li4H12S16O64	78	P43	P 4cw	Tetragonal	5.00680 eV	CIF | POSCAR | LAMMPS	Materials Project
H84Os4C36N4O28	14	P21/c	-P 2ybc	Monoclinic	2.20330 eV	CIF | POSCAR | LAMMPS	Materials Project
Ti8P16H36C8N4O64	14	P21/c	-P 2ybc	Monoclinic	2.54040 eV	CIF | POSCAR | LAMMPS	Materials Project
Fe4H64C16N8Cl16	14	P21/c	-P 2ybc	Monoclinic	0.00110 eV	CIF | POSCAR | LAMMPS	Materials Project
H32C16S48	14	P21/c	-P 2ybc	Monoclinic	2.01810 eV	CIF | POSCAR | LAMMPS	Materials Project
Zr8H88C32N8O8F40	61	Pbca	-P 2ac 2ab	Orthorhombic	0.69860 eV	CIF | POSCAR | LAMMPS	Materials Project
K16Li4H12S16O64	76	P41	P 4w	Tetragonal	5.39400 eV	CIF | POSCAR | LAMMPS	Materials Project