Molecular Structural Transformation of 2:1 Clay Minerals by a Constant-Pressure Molecular Dynamics Simulation Method

Table 1

Initial atom positions and effective charges in the unit cell of a dioctahedral clay mineral layer as reported by Skipper et al. [2].

Atom	q/e	𝑥 (Å)	𝑦 (Å)	𝑧 (Å)	Atom	q/e	𝑥 (Å)	𝑦 (Å)	𝑧 (Å)
Na	1.0	0.0	0.0	0.5	Na	1.0	3.52	9.14	−0.5
Al	3.0	4.4	1.52	0.0	Al	3.0	7.04	6.09	0.0
Al	3.0	4.4	−1.52	0.0	AL	3.0	7.04	3.05	0.0
O	−0.8	3.96	2.28	3.28	O	−0.8	0.88	9.14	−3.28
O	−1.7175	0.0	0.0	1.06	O	−0.8	2.2	6.86	−3.28
H	0.7175	0.8815	0.0	1.434	O	−0.8	−0.44	6.86	−3.28
Si	1.2	2.64	1.52	2.73	O	−1.7175	3.52	9.14	−1.06
Si	1.2	0.0	3.05	2.73	H	0.7175	2.6385	9.14	−1.434
O	−1.0	2.64	1.52	1.06	Si	1.2	0.88	7.62	−2.73
O	−1.0	0.0	3.05	1.06	Si	1.2	3.52	6.09	−2.73
O	−0.8	2.64	0.0	3.28	O	−1.0	0.88	7.62	−1.06
O	−0.8	1.32	2.28	3.28	O	−1.0	3.52	6.09	−1.06
O	−0.8	0.0	4.57	3.28	O	−0.8	3.52	4.57	−3.28
O	−0.8	3.96	6.85	3.28	O	−0.8	−0.44	2.29	−3.28
O	−0.8	1.32	6.85	3.28	O	−0.8	2.2	2.29	−3.28
O	−1.7175	2.64	4.57	1.06	O	−1.7175	0.88	4.57	−1.06
H	0.7175	3.5215	4.57	1.434	H	0.7175	−0.0015	4.57	−1.434
Si	1.2	0.0	6.09	2.73	Si	1.2	3.52	3.05	−2.73
Si	1.2	2.64	7.62	2.73	Si	1.2	0.88	1.52	−2.73
O	−1.0	0.0	6.09	1.06	O	−1.0	3.52	3.05	−1.06
O	−1.0	2.64	7.62	1.06	O	−1.0	0.88	1.52	−1.06