20 Lattice="6.065279 4e-06 0.000187 -2e-06 4.825199 2.1e-05 0.000282 2e-05 13.094976" Properties=species:S:1:pos:R:3:initial_charges:R:1 energy=-1943.19679267 dipole="-3.53143628 1.02454336 -57.02733087" pbc="T T T" Ta 3.70710000 1.91060000 0.10940000 0.00000000 Ta 2.35840000 2.91460000 6.65690000 0.00000000 Ta 5.39100000 4.32320000 6.65700000 0.00000000 Ta 0.67440000 0.50200000 0.10940000 0.00000000 Ag 3.04170000 -0.08720000 10.00360000 0.00000000 Ag 3.02390000 4.91240000 3.45610000 0.00000000 Ag 6.05660000 2.32540000 3.45620000 0.00000000 Ag 0.00900000 2.49980000 10.00360000 0.00000000 S 5.05340000 0.75180000 1.89400000 0.00000000 S 1.01190000 4.07350000 8.44140000 0.00000000 S 4.04460000 3.16430000 8.44150000 0.00000000 S 2.02080000 1.66080000 1.89390000 0.00000000 S 5.07590000 0.77130000 11.40870000 0.00000000 S 0.98980000 4.05380000 4.86100000 0.00000000 S 4.02250000 3.18400000 4.86120000 0.00000000 S 2.04330000 1.64130000 11.40860000 0.00000000 S 3.20650000 0.66170000 6.63830000 0.00000000 S 2.85890000 4.16350000 0.09110000 0.00000000 S 5.89150000 3.07420000 0.09100000 0.00000000 S 0.17390000 1.75100000 6.63830000 0.00000000