# -*- coding: utf-8 -*-
# -------------------------------------------------------------
# Bulk Configuration
# -------------------------------------------------------------

# Set up lattice
vector_a = [47.0085375736, 0.4299972117, 0.185370945824]*Angstrom
vector_b = [0.4299972117, 46.6108776291, -0.127843714953]*Angstrom
vector_c = [0.185370945824, -0.127843714953, 47.3411035845]*Angstrom
lattice = UnitCell(vector_a, vector_b, vector_c)

# Define elements
elements = [Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur, Sulfur,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium,
            Lithium, Lithium, Lithium, Lithium, Lithium, Lithium, Lithium]

# Define coordinates
fractional_coordinates = [[ 0.635477412072,  0.304156065078,  0.961486594425],
                          [ 0.550438218032,  0.536828796831,  0.093396856666],
                          [ 0.547450509436,  0.695233749171,  0.633282037231],
                          [ 0.808353002511,  0.059737269139,  0.511970952866],
                          [ 0.491271335732,  0.396432199436,  0.17186596491 ],
                          [ 0.77527576044 ,  0.851450200438,  0.191529876816],
                          [ 0.189138481646,  0.080108066884,  0.258131091481],
                          [ 0.861449736404,  0.687342883654,  0.498144465777],
                          [ 0.294190703738,  0.400071692861,  0.190943928059],
                          [ 0.270380431846,  0.217641384922,  0.617127999637],
                          [ 0.561671912676,  0.120259958938,  0.549840788416],
                          [ 0.526043914603,  0.606798400575,  0.976273431319],
                          [ 0.467604396902,  0.820910994167,  0.892177480164],
                          [ 0.876513198626,  0.878694361246,  0.036446044712],
                          [ 0.368134536645,  0.755401889096,  0.08219861499 ],
                          [ 0.912133503056,  0.700278828221,  0.134881065452],
                          [ 0.577704349898,  0.558011060503,  0.329655070775],
                          [ 0.95498670207 ,  0.479264599543,  0.105387331511],
                          [ 0.325221482385,  0.748303094541,  0.880468075876],
                          [ 0.479836352109,  0.703627916754,  0.527774195583],
                          [ 0.097631617274,  0.765616510916,  0.015099264936],
                          [ 0.249995567094,  0.406520278853,  0.255313568008],
                          [ 0.400340862316,  0.91738014568 ,  0.528889883679],
                          [ 0.251796837554,  0.329743381014,  0.344741807561],
                          [ 0.338231827301,  0.353453965301,  0.167467466432],
                          [ 0.351447859614,  0.567369638673,  0.148292530364],
                          [ 0.814529857255,  0.634994898357,  0.856762795307],
                          [ 0.781305637513,  0.981839213991,  0.668563220708],
                          [ 0.189170505958,  0.183893535355,  0.032916200452],
                          [ 0.398957580506,  0.317166625681,  0.163593794568],
                          [ 0.032015084039,  0.038099778152,  0.216126805646],
                          [ 0.426959419852,  0.196419917928,  0.013201699173],
                          [ 0.549536182081,  0.192334487831,  0.109107886329],
                          [ 0.118532367493,  0.926002544103,  0.166558297143],
                          [ 0.572526267937,  0.229347386939,  0.090819691686],
                          [ 0.07642402649 ,  0.645299451702,  0.428217623376],
                          [ 0.976858308003,  0.223797400337,  0.474479611417],
                          [ 0.200982117181,  0.824486645921,  0.353249730862],
                          [ 0.739185669943,  0.113210879671,  0.307313804173],
                          [ 0.844192616686,  0.130459767767,  0.32676532643 ],
                          [ 0.598417936202,  0.769416598132,  0.878959714912],
                          [ 0.349838787561,  0.073625345041,  0.567341650571],
                          [ 0.644219724044,  0.888085300129,  0.327783890645],
                          [ 0.585771360048,  0.361723893104,  0.586775721821],
                          [ 0.224687659352,  0.122779850304,  0.10591661924 ],
                          [ 0.0835709224  ,  0.273039451013,  0.689302267389],
                          [ 0.373715454021,  0.636101944235,  0.604720844075],
                          [ 0.293492752498,  0.990975468631,  0.138766051685],
                          [ 0.208903713856,  0.274566834958,  0.420805284625],
                          [ 0.692964092503,  0.97434994578 ,  0.443215355324],
                          [ 0.800779990425,  0.965284817761,  0.970591699744],
                          [ 0.322750524511,  0.968716102543,  0.169712896408],
                          [ 0.16832586786 ,  0.446938389605,  0.622585579553],
                          [ 0.22526934098 ,  0.020453655679,  0.547513677567],
                          [ 0.316259711578,  0.334046394552,  0.446888811147],
                          [ 0.119079565253,  0.730656995481,  0.738195993765],
                          [ 0.782972331646,  0.330824638855,  0.341796559042],
                          [ 0.235699895816,  0.718561487673,  0.905729567987],
                          [ 0.366110280298,  0.221064663592,  0.849580220408],
                          [ 0.383520332181,  0.056581653297,  0.476344193927],
                          [ 0.52518726734 ,  0.308769584699,  0.915024008931],
                          [ 0.364512687304,  0.200909302383,  0.33190891232 ],
                          [ 0.780888988355,  0.833541224935,  0.953630454907],
                          [ 0.447664238544,  0.680506718963,  0.101508736091],
                          [ 0.173114099174,  0.9588382101  ,  0.852667863051],
                          [ 0.159145475598,  0.899015518677,  0.533176497182],
                          [ 0.206990418391,  0.384330380986,  0.667655098428],
                          [ 0.983584978538,  0.223779303667,  0.912857098744],
                          [ 0.325213877137,  0.488392961884,  0.938517502951],
                          [ 0.897319014821,  0.65908894271 ,  0.433665915991],
                          [ 0.035826048665,  0.250489336417,  0.561834251773],
                          [ 0.815434706783,  0.261855237113,  0.781741141646],
                          [ 0.399211979729,  0.898186555034,  0.991333555954],
                          [ 0.68789176137 ,  0.689708418589,  0.249382042466],
                          [ 0.804316915207,  0.297224967728,  0.861551214234],
                          [ 0.721884854549,  0.707442350556,  0.737663905041],
                          [ 0.751342601432,  0.445663685447,  0.056261693096],
                          [ 0.475835437928,  0.084385572716,  0.289554957768],
                          [ 0.338490074749,  0.743055728908,  0.697298041317],
                          [ 0.139856806179,  0.655142157345,  0.069048872709],
                          [ 0.369601526209,  0.144567516547,  0.402768677551],
                          [ 0.344439888916,  0.333085128011,  0.666215401629],
                          [ 0.223814272256,  0.137056352744,  0.14543718866 ],
                          [ 0.848864961586,  0.47731121921 ,  0.599928314965],
                          [ 0.206702269488,  0.067057541703,  0.217958126466],
                          [ 0.94868964206 ,  0.99635754461 ,  0.842484266117],
                          [ 0.067316711393,  0.941505581816,  0.565889631863],
                          [ 0.179075541106,  0.364593595844,  0.91075395204 ],
                          [ 0.663476900338,  0.981218909911,  0.940898830261],
                          [ 0.391012751997,  0.741230976867,  0.037418071765],
                          [ 0.021983409408,  0.854711359203,  0.850311551905],
                          [ 0.000422939857,  0.538393447011,  0.91724757725 ],
                          [ 0.793466056367,  0.74725324591 ,  0.111130831447],
                          [ 0.950537633096,  0.009022766783,  0.795470746064],
                          [ 0.955964641449,  0.282941638893,  0.177018755979],
                          [ 0.242270051245,  0.304707606948,  0.971882445064],
                          [ 0.520013380283,  0.415371568028,  0.948073375272],
                          [ 0.36108340653 ,  0.999545231198,  0.517745951849],
                          [ 0.466997476465,  0.736878500204,  0.383978217971],
                          [ 0.207179054815,  0.736993615425,  0.87194829797 ],
                          [ 0.873863921714,  0.021549385989,  0.141679410368],
                          [ 0.507014783107,  0.370489805053,  0.460137617467],
                          [ 0.751158360343,  0.152192024447,  0.272356328501],
                          [ 0.858795995239,  0.834832987785,  0.714234746597],
                          [ 0.798026465525,  0.575769776103,  0.380949203582],
                          [ 0.086820056476,  0.650495562328,  0.907560112588],
                          [ 0.15949311793 ,  0.719070881423,  0.87597594787 ],
                          [ 0.422718751267,  0.79909594374 ,  0.406256300145],
                          [ 0.019911269645,  0.672624979924,  0.799857734861],
                          [ 0.785276461799,  0.266590056273,  0.314610320896],
                          [ 0.173997649063,  0.223846574141,  0.275675157585],
                          [ 0.109419872451,  0.606799155648,  0.757130034379],
                          [ 0.119574077953,  0.157370245253,  0.065819198856],
                          [ 0.476166108277,  0.103710394085,  0.867320901074],
                          [ 0.356904633628,  0.857491070625,  0.511274846118],
                          [ 0.052056178591,  0.260324734389,  0.032322816061],
                          [ 0.580883673679,  0.345662057161,  0.464074681772],
                          [ 0.130391334863,  0.345265628156,  0.406194272293],
                          [ 0.868329933073,  0.389442904035,  0.213426321353],
                          [ 0.735266057844,  0.875057809896,  0.733132961341],
                          [ 0.70517191534 ,  0.034762829442,  0.186828756579],
                          [ 0.713263814558,  0.868515062797,  0.300874843859],
                          [ 0.192519647182,  0.040378730443,  0.324070296756],
                          [ 0.926761510946,  0.256749599369,  0.770226092422],
                          [ 0.646358494288,  0.688623531374,  0.231284738658],
                          [ 0.332276278035,  0.736035588593,  0.306263079501],
                          [ 0.782965983278,  0.679033371612,  0.549833006577],
                          [ 0.960893792219,  0.60359703948 ,  0.724416926508],
                          [ 0.434652107956,  0.853420658049,  0.110709331934],
                          [ 0.846991430371,  0.825962498365,  0.175864336468],
                          [ 0.286761569341,  0.565181543228,  0.016248207976],
                          [ 0.601481157504,  0.054712166393,  0.311970034033],
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                          [ 0.561205238957,  0.243337707474,  0.594903909377],
                          [ 0.487105414652,  0.562670576245,  0.70941673386 ],
                          [ 0.681702575838,  0.828792329707,  0.571881578264],
                          [ 0.360709048897,  0.45568143745 ,  0.662684957844],
                          [ 0.358915054862,  0.134626305768,  0.699913914246],
                          [ 0.434582874582,  0.788442979731,  0.085216489961],
                          [ 0.7430511014  ,  0.829662606436,  0.00435209327 ],
                          [ 0.798962774959,  0.211321471761,  0.462204205684],
                          [ 0.529193066194,  0.269843388017,  0.020030111254],
                          [ 0.90537490677 ,  0.697295156844,  0.481787314732],
                          [ 0.827050591241,  0.52169501529 ,  0.000058245125],
                          [ 0.925413581547,  0.933307081867,  0.060106978095],
                          [ 0.4590039423  ,  0.059091624488,  0.918098663118],
                          [ 0.498902565027,  0.527241185351,  0.050793461736],
                          [ 0.443503566973,  0.587828126573,  0.793670492206],
                          [ 0.945255681847,  0.876386954727,  0.841291139983],
                          [ 0.162096013213,  0.231768515365,  0.559198094336],
                          [ 0.151187823814,  0.243893164048,  0.367164150223],
                          [ 0.047128569573,  0.043426834167,  0.052160423383],
                          [ 0.352669754612,  0.243251532291,  0.889690729577],
                          [ 0.262400246538,  0.647113932815,  0.075643868033],
                          [ 0.670201573919,  0.01960187723 ,  0.463264175085],
                          [ 0.675015900255,  0.332981931743,  0.89269408054 ],
                          [ 0.275331969169,  0.973665105742,  0.479254447624],
                          [ 0.435353519923,  0.140604195254,  0.100655403571],
                          [ 0.510106848072,  0.860629233862,  0.980911168597],
                          [ 0.078164278128,  0.44926925129 ,  0.32199048193 ],
                          [ 0.293112416669,  0.68335123887 ,  0.422223425515],
                          [ 0.439725616915,  0.493766839843,  0.849487191313],
                          [ 0.517085307424,  0.469768961578,  0.516502920677],
                          [ 0.780019888015,  0.579077135812,  0.968882047082],
                          [ 0.772743882837,  0.266915514723,  0.802273464197],
                          [ 0.875882759851,  0.841588727273,  0.75848100896 ],
                          [ 0.001442168843,  0.132481614211,  0.226439686163],
                          [ 0.959286130314,  0.966179815658,  0.292156287764],
                          [ 0.401402331332,  0.534663277346,  0.122774895925],
                          [ 0.510602535663,  0.17222181222 ,  0.548562472444],
                          [ 0.296462952696,  0.127270690615,  0.411923418672],
                          [ 0.389151467053,  0.048384669867,  0.525087837834],
                          [ 0.437489164365,  0.885332297581,  0.838525217459],
                          [ 0.803832224354,  0.964491991118,  0.90224678254 ],
                          [ 0.746309674336,  0.260434904019,  0.728303172923],
                          [ 0.692374878702,  0.302657573979,  0.203948835077],
                          [ 0.361329906619,  0.42711034966 ,  0.840012463958],
                          [ 0.424118759772,  0.891217438019,  0.325307871625],
                          [ 0.986836824084,  0.541406856272,  0.369478243285],
                          [ 0.92915015496 ,  0.681733325394,  0.376946598614],
                          [ 0.333389410004,  0.647014384   ,  0.612503804189],
                          [ 0.154022306677,  0.503799655662,  0.248042216763],
                          [ 0.621942187674,  0.570315130603,  0.86662692801 ],
                          [ 0.827068645427,  0.444487151221,  0.415003738451],
                          [ 0.121118694143,  0.005408435661,  0.913315065493],
                          [ 0.249685626325,  0.647395443388,  0.552554349986],
                          [ 0.30414012075 ,  0.567651218312,  0.808692324456],
                          [ 0.427244613263,  0.714920441965,  0.505696352234],
                          [ 0.347222324463,  0.381787612452,  0.502703697959],
                          [ 0.71171089157 ,  0.451141125951,  0.079389953087],
                          [ 0.78005176845 ,  0.399344051018,  0.830507579769],
                          [ 0.44608936123 ,  0.156638964895,  0.970482500562],
                          [ 0.261078611478,  0.72547119661 ,  0.840716474771],
                          [ 0.260792411462,  0.276066931246,  0.724312244046],
                          [ 0.509563253745,  0.567099871659,  0.651458012295],
                          [ 0.974509568442,  0.468688328425,  0.323089980593],
                          [ 0.362182623156,  0.052859415709,  0.156510850304],
                          [ 0.729164567144,  0.181844659558,  0.341690301541],
                          [ 0.772442333612,  0.695979143789,  0.215618795411],
                          [ 0.42710569934 ,  0.756768024105,  0.177376047832],
                          [ 0.601228541628,  0.472110549634,  0.402994399578],
                          [ 0.572511244309,  0.69637044568 ,  0.670094260945],
                          [ 0.052748812556,  0.203420252778,  0.992521021848],
                          [ 0.454634989317,  0.684537675897,  0.710783973602],
                          [ 0.168420904513,  0.090820829845,  0.781578773423],
                          [ 0.115993727464,  0.460459339818,  0.623171811413],
                          [ 0.552700798987,  0.361766611102,  0.138863738629],
                          [ 0.408542425126,  0.870374862421,  0.026985895171],
                          [ 0.908133831087,  0.364544170697,  0.203536303294],
                          [ 0.065348895798,  0.584155760691,  0.033675570272],
                          [ 0.646720200838,  0.674304358491,  0.461698867886],
                          [ 0.263205459052,  0.316922776515,  0.442923139818],
                          [ 0.755953488705,  0.605509592036,  0.528502765939],
                          [ 0.79951107061 ,  0.886532221958,  0.171522426929],
                          [ 0.673329326043,  0.166283991804,  0.820293019666],
                          [ 0.694303011803,  0.882114658433,  0.899765939317],
                          [ 0.848615103639,  0.664734793749,  0.812245088025],
                          [ 0.714888288533,  0.062197621188,  0.356706655414],
                          [ 0.244432608599,  0.982753310913,  0.74716655154 ],
                          [ 0.946210586557,  0.393843695252,  0.652613085971],
                          [ 0.076922565356,  0.335931775442,  0.67671347769 ],
                          [ 0.181315577055,  0.45450674655 ,  0.322348096848],
                          [ 0.386918817407,  0.781760637799,  0.01358915002 ],
                          [ 0.922520417981,  0.549870398231,  0.742432813259],
                          [ 0.381958630576,  0.790928728951,  0.942051297893],
                          [ 0.348762282472,  0.779437572255,  0.727081321622],
                          [ 0.855769755605,  0.942971497299,  0.718094311826],
                          [ 0.570096662959,  0.934856171712,  0.65428507621 ],
                          [ 0.62509888847 ,  0.997723062631,  0.204676938338],
                          [ 0.73293358873 ,  0.215889949292,  0.690978296868],
                          [ 0.769151295407,  0.236321390803,  0.152881661449],
                          [ 0.012625103959,  0.188677793726,  0.89458418059 ],
                          [ 0.984671459384,  0.802564540716,  0.560066015478],
                          [ 0.660928406458,  0.546115671094,  0.699663114583],
                          [ 0.144912605768,  0.818145120892,  0.765933182891],
                          [ 0.640107630689,  0.328226448864,  0.30523048406 ],
                          [ 0.667399858083,  0.458745682131,  0.620535517283],
                          [ 0.366664402328,  0.074084431187,  0.815876500356],
                          [ 0.394918902997,  0.939355140464,  0.090310208772],
                          [ 0.579902377696,  0.248982825953,  0.677005563138],
                          [ 0.37557572947 ,  0.384932605726,  0.896927080756],
                          [ 0.126568936439,  0.561876724434,  0.316982733848],
                          [ 0.137286315331,  0.722801038179,  0.523954706304],
                          [ 0.414816838595,  0.763373934019,  0.546272458289],
                          [ 0.715440035344,  0.757872425253,  0.110787353207],
                          [ 0.646080551735,  0.794128533378,  0.928203182348],
                          [ 0.350663473421,  0.473340280794,  0.503371273447],
                          [ 0.030394990779,  0.591311976201,  0.727209877062],
                          [ 0.173437725884,  0.659606837025,  0.22833774229 ],
                          [ 0.417312926436,  0.18685243827 ,  0.456363487828],
                          [ 0.703839258408,  0.707108746827,  0.315919816727],
                          [ 0.836251651839,  0.803722961397,  0.374225729091],
                          [ 0.621109539784,  0.342607483702,  0.988447215472],
                          [ 0.850471933473,  0.244020705841,  0.74344939167 ],
                          [ 0.313405868438,  0.069439737689,  0.964644235794],
                          [ 0.621267272744,  0.103323172642,  0.515670800093],
                          [ 0.121321490877,  0.293068803254,  0.839965633329],
                          [ 0.601074717135,  0.498446772454,  0.658411488511],
                          [ 0.248644918593,  0.597198825044,  0.256499272216],
                          [ 0.368557228404,  0.576157671763,  0.253002217132],
                          [ 0.183654092976,  0.280566981658,  0.801606725705],
                          [ 0.251749189959,  0.185544882775,  0.986486214255],
                          [ 0.751020164187,  0.625831641211,  0.013393548312],
                          [ 0.095585554651,  0.828267821615,  0.285131586705],
                          [ 0.174734782776,  0.374723890923,  0.4181904587  ],
                          [ 0.987142613152,  0.648093557388,  0.751776776746],
                          [ 0.711219766628,  0.528309348518,  0.780180159766],
                          [ 0.119594057674,  0.36985437858 ,  0.536979479262],
                          [ 0.127426032738,  0.835352346031,  0.113605497078],
                          [ 0.021113830311,  0.262572180614,  0.188954766885],
                          [ 0.244168381777,  0.557202334895,  0.401541544039],
                          [ 0.183086193359,  0.974634580773,  0.761794245636],
                          [ 0.259966291423,  0.939670179168,  0.296980182924],
                          [ 0.106789039435,  0.123029827322,  0.147102238623],
                          [ 0.901858373704,  0.229919919167,  0.613676884362],
                          [ 0.574606929672,  0.303962301408,  0.914919482466],
                          [ 0.4236790233  ,  0.276095530007,  0.154648380213],
                          [ 0.108219582789,  0.081852421279,  0.03478128485 ],
                          [ 0.592085905384,  0.955095808409,  0.057216921371]]

# Define velocities
velocities = [[ -1.600574509415e-03,   2.406239567669e-03,  -3.763125628169e-03],
              [ -2.359536005313e-03,   2.962323298671e-03,  -3.515178509753e-03],
              [  2.811697229455e-03,  -9.872800685002e-04,  -3.964311190372e-03],
              [ -6.923536550850e-03,  -5.039582073895e-03,  -5.848746967489e-03],
              [  2.391481967774e-03,   4.872927115031e-03,  -4.101377933349e-03],
              [ -9.977911274060e-03,  -1.856410512063e-03,  -9.158627906412e-03],
              [ -4.249269101417e-03,  -4.706651935331e-03,  -1.029703049442e-02],
              [  1.354639352135e-03,   9.189517210737e-04,  -7.676428832248e-03],
              [  4.128684882129e-04,   4.122422469097e-04,   1.392633254955e-02],
              [  2.722307339790e-04,   7.063810551492e-03,  -6.694137217712e-03],
              [  7.029031670793e-03,   4.880760011419e-03,   3.472461104541e-03],
              [ -1.973533604848e-03,  -1.764566921627e-03,   1.745348249773e-02],
              [ -3.178224296054e-03,   5.120750888666e-03,  -6.680676260597e-04],
              [  1.015911161951e-02,  -1.858685190619e-03,  -1.676195581662e-03],
              [ -5.517590615775e-03,   1.109027483559e-02,  -9.388515880467e-03],
              [ -3.826894900511e-03,  -1.088921998273e-02,  -3.217293280043e-03],
              [ -1.137420552190e-02,  -7.297174236441e-03,   8.645088555470e-03],
              [ -5.568109040913e-05,   1.018435673607e-02,   1.142813698592e-02],
              [  3.369750682731e-03,   1.388256845551e-03,   8.291736063484e-03],
              [  1.606685897308e-03,   1.440189378616e-02,   1.490515770831e-03],
              [ -9.942565327371e-03,   2.306911576268e-05,   2.972618470136e-04],
              [ -1.872126911380e-04,  -5.004216295284e-03,   6.345677261650e-03],
              [  9.388825313919e-03,  -2.855574795778e-04,   4.517508208846e-03],
              [  7.216896789458e-03,   3.188086761273e-03,  -3.619440747234e-03],
              [ -4.734379135607e-03,   8.592110364287e-03,   9.230991980105e-05],
              [ -1.237968567457e-02,  -1.348540721910e-03,   9.207774711741e-03],
              [ -2.593480068858e-03,  -1.954006037381e-03,   4.542838710647e-03],
              [ -3.292144754704e-03,   5.273074157090e-03,   1.713729685247e-03],
              [ -1.707878973921e-03,  -2.362652779195e-03,  -2.911145814557e-03],
              [ -2.473166661138e-03,   2.141470667396e-04,  -2.286017832627e-04],
              [ -1.765014792544e-03,  -4.278920753090e-03,   3.532943211894e-04],
              [  4.862411877045e-03,   8.149677638676e-04,   7.337572746301e-03],
              [ -2.472233648096e-03,   2.078020711342e-03,   3.876742587016e-03],
              [ -4.022301077188e-04,   1.042576639831e-02,  -2.224608863306e-03],
              [ -3.697353346447e-03,  -6.981842562075e-05,   3.150835675562e-04],
              [ -1.027214735779e-02,  -2.805251617888e-03,  -4.879723219015e-03],
              [ -4.315138340530e-03,  -9.519510794062e-03,  -4.194018485900e-03],
              [ -4.975911701006e-03,  -2.832755620018e-03,  -5.556660293829e-03],
              [ -3.940472760103e-03,   1.048894604447e-03,  -5.138682403527e-03],
              [ -8.919337873987e-03,   2.864129491670e-03,  -5.295690807674e-03],
              [  1.038233384832e-02,  -2.220064380210e-03,  -1.034731802876e-02],
              [ -4.246619568351e-04,   3.942432442297e-03,  -6.982893571595e-03],
              [ -1.024795112123e-02,  -8.466286899390e-04,  -1.615335589849e-02],
              [  5.706262302826e-04,  -3.325097049343e-03,   4.141283505462e-03],
              [  1.096777456009e-03,  -3.762059943972e-03,   3.467844451826e-03],
              [ -3.067178342947e-03,   3.399517271524e-03,  -2.338672197022e-03],
              [  3.266116889346e-03,   6.054725573771e-04,  -3.728393775699e-03],
              [ -2.427872456100e-03,  -5.053042214813e-03,  -2.016687503849e-03],
              [ -8.133571192722e-03,  -1.367293468773e-02,   2.327223061698e-03],
              [  6.563742876343e-03,  -1.183047839287e-02,   1.424612232838e-03],
              [ -1.167056314494e-02,   1.007189784590e-02,   5.084276580718e-03],
              [  2.776092849861e-03,  -1.211810104310e-02,  -6.554817755126e-03],
              [  1.045443156290e-02,  -4.636072163113e-03,  -9.424457338572e-04],
              [  1.559538391761e-03,   6.937605642573e-03,  -6.184326155077e-03],
              [  1.051269941410e-02,   9.257422261729e-04,   1.952898734401e-03],
              [ -9.543200667471e-03,  -5.401234082005e-03,   1.191685374073e-03],
              [  2.271105394050e-03,   2.277402064743e-03,  -8.447308146950e-03],
              [  9.621466153186e-03,   2.032843400920e-03,   2.676299333847e-03],
              [  4.186458909104e-03,  -1.608046208690e-03,  -1.005173289619e-03],
              [ -1.570952730610e-02,   2.147910510855e-03,  -2.883567645192e-03],
              [  6.765498088412e-03,   5.313434370485e-03,  -2.378060655548e-03],
              [  3.963846876393e-03,   7.263175828075e-03,   5.015452888508e-03],
              [ -1.742263916125e-03,   4.909277891767e-03,  -2.642361805444e-03],
              [ -5.796833383375e-03,  -5.579847479815e-03,  -1.025024522510e-03],
              [  5.953785630177e-03,   5.410931555223e-03,   3.132589369776e-04],
              [  1.196382741455e-03,  -6.765911761449e-03,   2.031791935536e-03],
              [  9.513119181171e-03,  -7.028017060181e-03,  -1.050444307184e-03],
              [  2.381043069700e-03,  -1.613031687316e-03,   1.085291940602e-03],
              [  8.887937694657e-04,  -6.611637652343e-03,   1.298887364072e-02],
              [ -1.621611855211e-03,   1.667820995440e-03,  -7.433754979604e-03],
              [  4.084162488584e-03,  -7.817099725513e-03,  -7.096044798096e-04],
              [  6.373083305284e-03,   2.343863005587e-04,   5.595176175045e-03],
              [ -1.656294822225e-02,   8.575011956583e-03,   1.586213330305e-03],
              [  3.047147416821e-03,   5.801096051614e-04,   3.804485753605e-03],
              [  1.263825164609e-03,  -6.809370486897e-06,   8.151500141983e-03],
              [  1.022993175647e-02,  -9.392613547287e-03,  -4.883221232109e-03],
              [ -4.217927376645e-03,  -4.596370506012e-03,   1.696204411526e-03],
              [  1.268560743489e-03,   9.195564311521e-03,   2.601964485527e-03],
              [  8.804623944108e-03,  -2.565619476233e-03,   4.446090682316e-03],
              [ -1.142562475839e-02,  -6.746236976985e-03,   1.780656619373e-04],
              [  1.407911352982e-03,   1.129875356131e-02,   9.607940293625e-03],
              [ -9.875401860423e-04,   7.163231703274e-03,   2.528537180445e-03],
              [  3.770444164911e-03,   9.317284325795e-03,  -8.854493909692e-03],
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              [ -6.434209017133e-03,  -5.185883158354e-03,   2.431388058513e-02],
              [  8.589360557927e-03,   2.164954096732e-02,   8.576671117265e-03],
              [  1.141377553001e-02,   8.471264963595e-03,   1.794489030861e-02],
              [ -6.067012220686e-03,  -4.327278499389e-03,  -5.261989248326e-03],
              [  1.052316574121e-02,   8.218103523750e-03,  -7.722305817497e-03],
              [ -1.025281530132e-02,  -1.533602350685e-02,   3.146856080144e-03],
              [ -1.783615027483e-02,  -1.028495133662e-02,   7.685588790749e-03],
              [  7.274016222514e-03,  -1.056927495246e-02,  -2.006678568888e-02],
              [  1.264508229756e-02,  -4.327023416761e-03,  -2.564194372737e-02],
              [ -9.056479718356e-03,  -1.035852425277e-02,   2.568395572406e-02],
              [ -2.245036107145e-03,   2.413391525127e-03,  -8.413326721382e-03],
              [ -9.791775747377e-03,   2.121735596671e-03,   1.434361365455e-02],
              [  7.336974308253e-03,   6.395513114998e-03,   5.096795862992e-03],
              [ -1.377100596897e-02,  -1.402073875274e-02,  -7.115098943577e-03],
              [  2.595473387110e-03,  -2.255729356574e-03,   7.585850808025e-04],
              [ -8.713758835626e-03,  -2.963741603214e-02,  -5.035064099617e-03],
              [ -3.243582155368e-02,  -1.219134649128e-02,   6.538200620534e-03],
              [ -3.911589277542e-03,  -5.568488781493e-03,  -1.010724912169e-02],
              [  5.898934442562e-03,  -7.518726379742e-03,  -2.567656836644e-03],
              [ -3.433027786288e-03,  -2.117491922553e-02,   8.877189048272e-03],
              [ -2.355629760819e-02,   4.432871821481e-03,   2.469325565702e-02],
              [ -3.246048394114e-02,  -2.151145957155e-02,  -2.700497698040e-02],
              [  1.987380673271e-02,   1.970385478751e-02,   2.093892938886e-02],
              [  1.137565145982e-02,   8.668057399818e-03,   3.667660085215e-03],
              [  1.110260054878e-02,  -6.476861395351e-03,   6.151662071592e-03],
              [ -7.069572346480e-03,  -1.624293719740e-02,   1.403660973895e-02],
              [  1.298907981251e-02,   6.389867884515e-03,   2.999199960163e-02],
              [ -2.090857136330e-02,   5.713425960551e-03,   6.420023033129e-03],
              [ -8.614995181553e-03,  -9.409072668464e-03,   1.701217779623e-04],
              [  1.761888418542e-02,  -3.097075519801e-03,  -7.511428452482e-04],
              [  3.304104604959e-02,  -2.499366762501e-02,   1.902143925972e-02],
              [  3.114062996224e-02,  -2.595848500582e-03,  -1.443351427151e-02],
              [ -7.284166601034e-03,  -1.845224266290e-02,   1.153392876008e-02],
              [ -4.606354333528e-03,   1.683823185261e-02,   5.325076451342e-03],
              [  1.417656373339e-02,  -5.141096292045e-03,   1.629984725987e-02],
              [  2.440060747436e-02,   1.366048313244e-02,   1.486170392936e-02],
              [  1.303464636229e-02,   6.671952311941e-03,  -2.649862684149e-03],
              [  1.385707058641e-02,  -1.559095756022e-02,  -1.256140457490e-02],
              [ -1.563895727227e-02,  -4.113784172934e-03,   1.957244102928e-03],
              [  1.217468128743e-03,  -2.432304482977e-02,  -1.532323817831e-02],
              [  5.746014600901e-03,   6.761627105314e-03,  -2.951321332292e-02],
              [  1.135375832758e-02,  -1.026563000165e-02,  -1.264438327774e-02],
              [ -1.331772950117e-02,  -4.850478055771e-03,  -5.487383722857e-03],
              [ -2.161729440361e-02,   3.140275862335e-03,   2.781224497106e-02],
              [ -1.990318224925e-02,   1.492417891883e-02,   1.987918999293e-02],
              [ -4.790869218331e-03,   5.061386068449e-04,   2.821643370766e-02],
              [ -1.467166002849e-03,   6.277946385745e-03,   6.003301189330e-03],
              [  7.191299624630e-03,   2.215518666473e-02,   1.680852901695e-02],
              [ -9.819989100179e-03,  -2.709810902140e-02,   5.450461278691e-04],
              [ -6.141451510890e-03,   4.248143202174e-03,   5.721522046885e-03],
              [  2.559586714080e-02,   6.986403119870e-03,   2.938552956220e-02],
              [ -1.969959429118e-02,  -2.993626134450e-03,   2.518909788727e-02]]*Angstrom/fs

# Set up configuration
bulk_configuration = BulkConfiguration(
    bravais_lattice=lattice,
    elements=elements,
    fractional_coordinates=fractional_coordinates,
    velocities=velocities
    )

# -------------------------------------------------------------
# Calculator
# -------------------------------------------------------------

potentialSet = ReaxFF_LiS_2015(strict_bondpairs = None)
calculator = TremoloXCalculator(parameters=potentialSet)
calculator.setVerletListsDelta(0.25*Angstrom)

bulk_configuration.setCalculator(calculator)
nlprint(bulk_configuration)
bulk_configuration.update()
nlsave('Li04S_eq-300K.hdf5', bulk_configuration)

# -------------------------------------------------------------
# Molecular Dynamics
# -------------------------------------------------------------

initial_velocity = MaxwellBoltzmannDistribution(
    temperature=300.0*Kelvin,
    remove_center_of_mass_momentum=True
)

method = NPTMartynaTobiasKlein(
    time_step=1*femtoSecond,
    reservoir_temperature=300*Kelvin,
    reservoir_pressure=1*bar,
    thermostat_timescale=100*femtoSecond,
    barostat_timescale=500*femtoSecond,
    initial_velocity=initial_velocity,
    heating_rate=0*Kelvin/picoSecond,
)

md_trajectory = MolecularDynamics(
    bulk_configuration,
    constraints=[],
    trajectory_filename=None,
    steps=100000,
    log_interval=100,
    method=method
)

bulk_configuration = md_trajectory.lastImage()
nlsave('Li04S_eq-300K.hdf5', md_trajectory)