from periodic.crystal import Crystal
latticevecs = ((4.59373000, 0.00000000, 0.00000000),
(0.00000000, 4.59373000, 0.00000000),
(0.00000000, 0.00000000, 2.95812000))
basis = (('Ti', (0.00000000, 0.00000000, 0.00000000)),
('Ti', (2.29686500, 2.29686500, 1.47906000)),
('O', (1.40246577, 1.40246577, 0.00000000)),
('O', (-1.40246577, -1.40246577, 0.00000000)),
('O', (3.69933077, 0.89439923, 1.47906000)),
('O', (0.89439923, 3.69933077, 1.47906000)))
if __name__ == '__main__':
TiO2 = Crystal(latticevecs, basis)
rcutoff = 2e0
atomlist = TiO2.tile_radially(rcutoff)
filename = 'TiO2_rcut_{0:.2f}.xyz'.format(rcutoff)
with open(filename, 'w') as f:
f.write(str(len(atomlist))+'\n')
f.write('crystal.py-generated xyz file'+'\n')
for (symbol, position) in atomlist:
f.write(symbol+' '+str(position)[1:-1]+'\n')
