Catalyst Hub

Full formula	Space group	HM	HALL	Lattice system	Band gap	Structure file	Source
H48Os4C16N4O12F12	15	C2/c	-C 2yc	Monoclinic	2.64470 eV	CIF | POSCAR | LAMMPS	Materials Project
Al6P8H36C6N6O32	2	P-1	-P 1	Triclinic	5.21740 eV	CIF | POSCAR | LAMMPS	Materials Project
Si4P4H72C24I4N4Cl4	45	Iba2	I 2 -2c	Orthorhombic	2.75350 eV	CIF | POSCAR | LAMMPS	Materials Project
Li16H16C16O32	15	C2/c	-C 2yc	Monoclinic	5.02430 eV	CIF | POSCAR | LAMMPS	Materials Project
Na10P6H96C8N2O54F6	2	P-1	-P 1	Triclinic	4.46580 eV	CIF | POSCAR | LAMMPS	Materials Project
Zr4H64C20N8O12F16	41	Aba2	A 2 -2ac	Orthorhombic	3.71710 eV	CIF | POSCAR | LAMMPS	Materials Project
Sr2La6Mn7Cu1O24	1	P1	P 1	Triclinic	0.01720 eV	CIF | POSCAR | LAMMPS	Materials Project
Ca12La8Ti10Cr10O60	6	Pm	P -2y	Monoclinic	0.16540 eV	CIF | POSCAR | LAMMPS	Materials Project
Te2H36Br12O16	14	P21/c	-P 2ybc	Monoclinic	1.92450 eV	CIF | POSCAR | LAMMPS	Materials Project
H16Au2C4S4Br2N8	15	C2/c	-C 2yc	Monoclinic	3.14060 eV	CIF | POSCAR | LAMMPS	Materials Project
Na4Li2P6H16O26	2	P-1	-P 1	Triclinic	5.00120 eV	CIF | POSCAR | LAMMPS	Materials Project
Cs6B12H24Se8Br2	186	P63mc	P 6c -2c	Hexagonal	4.49330 eV	CIF | POSCAR | LAMMPS	Materials Project
Li4B20H8O36	14	P21/c	-P 2ybc	Monoclinic	6.08170 eV	CIF | POSCAR | LAMMPS	Materials Project
Li8H32S8N8O32	14	P21/c	-P 2ybc	Monoclinic	5.27070 eV	CIF | POSCAR | LAMMPS	Materials Project
Al8H48N16Cl24	62	Pnma	-P 2ac 2n	Orthorhombic	5.03350 eV	CIF | POSCAR | LAMMPS	Materials Project
Ba12In8H48O48	230	Ia-3d	-I 4bd 2c 3	Cubic	3.26030 eV	CIF | POSCAR | LAMMPS	Materials Project
Na24Ge8H88O72	61	Pbca	-P 2ac 2ab	Orthorhombic	3.87240 eV	CIF | POSCAR | LAMMPS	Materials Project
Al4H24Se6O30	159	P31c	P 3 -2c	Hexagonal	4.64040 eV	CIF | POSCAR | LAMMPS	Materials Project
U4P12H40Br4O32	57	Pbcm	-P 2c 2b	Orthorhombic	0.37990 eV	CIF | POSCAR | LAMMPS	Materials Project
Na4Al4H32N16	14	P21/c	-P 2ybc	Monoclinic	0.25520 eV	CIF | POSCAR | LAMMPS	Materials Project