md conp cell 9.20379 9.20379 9.20379 94.73768 94.73768 94.73768 fractional 9 Si core 0.1063320 0.3333970 0.8783750 O core 0.2592375 0.7407625 0.0000000 O core 0.1500650 0.8499350 0.5000000 O core 0.2537785 0.2537785 0.8970940 O core 0.0265190 0.0265190 0.3234650 O shel 0.2592375 0.7407625 0.0000000 O shel 0.1500650 0.8499350 0.5000000 O shel 0.2537785 0.2537785 0.8970940 O shel 0.0265190 0.0265190 0.3234650 space R -3 m origin 2 species 3 Si core 4.000000 O core 0.869020 O shel -2.869020 buck Si core O shel 1283.907000 0.320520 10.66158 0.000 12.000 buck O shel O shel 22764.000000 0.149000 27.87900 0.000 12.000 spring O 74.920000 three Si core O shel O shel 2.097240 109.470000 1.900 1.900 3.600 cutp 12.0 1.0 integrator leapfrog verlet ensemble npt 0.005 0.005 temperature 300 equil 1.0 ps produ 1.0 ps timestep 0.0005 ps sample 0.005 ps dump every example20.grs