vasp 5.4.4 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex tekla2IFC 2020-04-27T10:48:25.000+02:00 15.0 15.0 15.0 90.0 90.0 90.0 47.4637 AuxInfo=1/0/N:2;1;3/rA:3Cl0C0H0/rB:;;/rC:;;; 2 450 0.1E-04 -.2E-01 2 0.1000 0.0 12.0000 -1.0000 0 0.01 F 0 PE 8 0 false F 0.0000 2 PAW_PBE Cl 06Sep2000|PAW_PBE C 08Apr2002|PAW_PBE H 15Jun2001 Cl C H 35.45 12.01 1.00 7.00 4.00 1.00 1 1 1 15.000000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.000000000 15.000000000 Gamma 1 1 1 0 0 0 1 1 -21.0968 -16.4180 -10.7698 -9.0147 -8.6231 -7.4398 -5.7896 -2.2696 -0.4399 0.2391 0.4193 0.4847 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2 1 -20.7702 -14.9889 -10.2068 -8.1234 -8.1155 -5.0117 -2.8555 -1.4416 -0.2206 0.2794 0.5234 0.6528 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -11.04591395 -11.04591395 -11.04591395 0.6333485E-05 -5.7361 15.0 15.0 15.0 90.0 90.0 90.0 47.4637 AuxInfo=1/0/N:2;1;3/rA:3Cl0C0H0/rB:;;/rC:;;;